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A DFT Investigation on the Structure, Spectroscopy (FT-IR and NMR), Donor-Acceptor Interactions and Non-Linear Optic Properties of (+/-)-1,2-Dehydroaspidospermidine
(Wiley-V C H Verlag Gmbh, 2019) Uludağ, Nesimi; Serdaroğlu, Goncagül
In this study, (+/-)-1,2-Dehydroaspidospermidine was analyzed by elemental analysis, H-1 and C-13 NMR, and FT-IR spectra. Also, because the starting geometry is essential to evaluate the structural, electronic, and spectral properties of this compound, we used the potential energy surface (PES) scan by the B3LYP/6-31G(d,p) hybrid functional to determine the stable structures of the (+/-)-1,2-Dehydroaspidospermidine. Thus, three stable conformations of the compound were used in all of the electronic and spectroscopic simulations performed by the M06-2X, G96LYP, and B3LYP functionals at the 6-311++G(d,p) basis set in a vacuum and chloroform. After the observed and simulated FT-IR and NMR data were compared, the second order perturbative theory in the NBO (Natural Bond Orbital) basis was used to interpret the critical donor-acceptor interactions; the dominant contribution to the lowering of the second order energy for all conformers was the pi -> pi* and sigma -> pi* interactions. Also, we used both NLO (Non Linear Optic) and FMO (Frontier Molecular Orbital) analyses to investigate the non-linear optical property and the biochemical reactivity of the compound. The results of this work demonstrated that the compound has an available non-linear optical property (beta=6.62 x 10(-30) esu) that can be used in optoelectronic technology, and, besides, it has biological activity because of its strong intramolecular interactions.
A novel synthesis of octahydropyrido[3,2-c]carbazole framework of aspidospermidine alkaloids and a combined computational, FT-IR, NMR, NBO, NLO, FMO, MEP study of the cis-4a-Ethyl-1(2hydroxyethyl)-2,3,4,4a,5,6,7,11c-octahydro-1H-pyrido[3,2-c] carbazole
(Elsevier, 2018) Uludağ, Nesimi; Serdaroğlu, Goncagül; Yinanç, Abdullah
In this study, we performed a novel synthesis of the octahydropyrido[3,2-c]carbazole derivative 6 from 1 in five steps with a 34% overall yield. We also developed a unique compound 2 by a cyclization reaction from the cyanoethylation of compound 1, which is an intermediate step in the synthesis of Aspidospermidine. The parent compound of Aspidospermidine alkaloids, comprise a large family of diverse structures. As a result, we obtained octahydropyrido[3,2-c]carbazole (6)and the proposed method may be applicable to other alkaloids. All quantum chemical calculations of the cis-4a-Ethyl-1-(2-hydroxyethyl)-2,3,4,4a,5,6,7,11c-octahydro-1H-pyrido[3,2-c]carbazole have been performed with the DFT/B3LYP and HF methods by using the Gaussian 09W software package. The most stable conformer obtained from the Potential Energy Surface (PES) scan analysis at the B3LYP/6-31G** level of theory in the gas phase was used as the starting structure of the title compound to further computational analysis. The Natural Bond Orbital (NBO) and NLO analyses were performed to evaluate the intra-molecular interactions contributing to the molecular stability and to predict the optical properties of the title compound, respectively. Gauge-Independent Atomic Orbital (GIAO) approach was used to determine the H-1 and C-1 NMR chemical shifts of the title compound by subtracting the shielding constants of TMS at both methods. The calculated vibrational frequencies of the title compound were assigned by using the VEDA program and were scaled down by using the scaling factor 0.9668 for B3LYP/6-311++G(d, p) and 0.9050 for HF/6-311++G(d, p) to improve the calculated vibrational frequencies. The FMO (frontier molecular orbital) analysis was evaluated to predict the chemical and physical properties of the title compound and the HOMO, LUMO, and MEP diagrams were visualized by GaussView 4.1 program to present the reactive site of the title compound. (C) 2018 Elsevier B.V. All rights reserved.
An efficient method for the azocino[4,3-b]indole framework of strychnos alkaloids: OFT investigations on the electronic and spectroscopic properties
(Scientific Publ-India, 2019) Uludağ, Nesimi; Serdaroğlu, Goncagül; Çolak, Naki
Tetracyclic 1,5-methanoazocino[4,3-b]indole (2) was achieved via a new synthetic approach for the synthesis of related strychnos alkaloids. These products embody the ABCD-ring system associated with the title alkaloids, as well as a one-pot construction of the ABCD ring system using tetrachloro-1,4-benzoquinone and tetrafluoro-1,4-benzoquinone, were involved as key steps. Also, the DFT-based quantum chemical calculations have been performed to evaluate the structural, electronic, and spectroscopic properties of the compound. PES (potential energy surface) scan revealed three stable conformers of the compound. The calculated FT-IR and NMR spectral data were compared with the corresponding observed values for the most stable conformer of the compound. Frontier Molecular Orbital analysis has revealed the chemical reactivity tendency and sites of the compound.
An efficient studies on C-2 cyanomethylation of the indole synthesis: the electronic and spectroscopic characterization (FT-IR, NMR, UV-Vis), antioxidant activity, and theoretical calculations
(Elsevier, 2022) Uludağ, Nesimi; Serdaroğlu, Goncagül
The direct cynamethylation with the development of catalyzed methodologies directed to 2-(cyanomethyl)indoles was reported by using tetrafluoro-1,4-benzoquinone (TFB) as the catalyst and it was synthesized in one step without protecting the indole N-H. Due to the plenty of synthesis indole moieties is currently the object of extensive investigations due to their biologically interesting role as the recognized block in many natural products and bioactive products. Moreover, the desired products were achieved in good yields. The antioxidant activity of the intermediates and the final product was explored by the DPPH method, and the results disclosed that the intermediate R2a and the final product could be used as promising agents in biomedicinal research. The structural and physicochemical properties of the intermediate and product indoles were enlightened by DFT calculations at B3LYP/6-311G(d,p) level, in the gas, CHCl3, methanol, and water environments. The TD-DFT calculations at the same level of theory were performed to compare with the recorded spectra of the studied compounds and to illuminate the possible electronic transitions (s(0) > s(n)) underlying the observed peaks. The NBO analyses of the compounds indicated that the n -> pi* and pi -> pi* interactions were a great portion of the lowering of the stabilization energy. The FMO analyses displayed that the intermediates and product, but the intermediate R2a mostly in all solvents, tended the electrodonating capability to the external molecular system. (C) 2021 Elsevier B.V. All rights reserved.
An entry to the synthesis of uleine-type alkaloids by Fischer indole synthesis reactions: FT-IR, NMR spectroscopy and computational study of the substituted carbazole compound
(Bulgarian Academy of Sciences, 2018) Serdaroğlu, Goncagül; Uludağ, Nesimi
An efficient and straightforward method for the synthesis of 2-(2,3,4,9-tetrahydro-1H-carbazole-2-yl)acetonitrile by Fischer reaction of phenylhydrazine hydrochloride acid and 2-(3-oxocyclohexyl)acetonitrile in presence of ethanol is reported. Mild reaction conditions, good yields of products, short reaction times, and operational simplicity are the advantages of this procedure. PES scan was performed to determine the stable conformers of the studied compound in the gas phase at B3LYP/6-31G(d,p) level of the theory.The1H and 1C NMR chemical shifts for each stable conformer of the studied compound were observed and simulated by the DFT method in both gas and water phases. Also, the recorded FT-IR spectrum of the studied compound wascompared with the simulated vibrational modes for each stable conformer. NBO was employed to predict the important intra-molecular interactions contributing to the lowering of the molecular stabilization energy of each stable conformer. FMO analysis and MEP diagrams were performed to predict the physicochemical and quantum chemical parameters to estimate the chemical reactivity behavior and reactive sites of each stable conformer. © 2018 Bulgarian Academy of Sciences, Union of Chemists in Bulgaria.
An improved synthesis, spectroscopic (FT-IR, NMR) study and DFT computational analysis (IR, NMR, UV-Vis, MEP diagrams, NBO, NLO, FMO) of the 1,5-methanoazocino[4,3-b]indole core structure
(Elsevier, 2018) Uludağ, Nesimi; Serdaroğlu, Goncagül
This study examines the synthesis of azocino[4,3-b]indole structure, which constitutes the tetracyclic framework of uleine, dasycarpidoneand tubifolidineas well as ABDE substructure of the strychnosalkaloid family. It has been synthesized by Fischer indolization of 2 and through the cylization of 4 by 2,3-dichlor-5-6-dicyanobenzoquinone (DDQ). H-1 and C-1 NMR chemical shifts have been predicted with GIAO approach and the calculated chemical shifts show very good agreement with observed shifts. FT-IR spectroscopy is important for the analysis of functional groups of synthesized compounds and we also supported FT-IR vibrational analysis with computational IR analysis. The vibrational spectral analysis was performed at B3LYP level of the theory in both the gas and the water phases and it was compared with the observed IR values for the important functional groups. The DFF calculations have been conducted to determine the most stable structure of the 1,2,3,4,5,6,7-Hexahydro-1,5-methanoazocino [4,3-b] indole (5). The Frontier Molecular Orbital Analysis, quantum chemical parameters, physicochemical properties have been predicted by using the same theory of level in both gas phase and the water phase, at 631 + g** and 6311++g** basis sets. TD- DFF calculations have been performed to predict the UV- Vis spectral analysis for this synthesized molecule. The Natural Bond Orbital (NBO) analysis have been performed at B3LYP level of theory to elucidate the intra-molecular interactions such as electron delocalization and conjugative interactions. NLO calculations were conducted to obtain the electric dipole moment and polarizability of the title compound. (C) 2017 Elsevier B.V. All rights reserved.
Carbazole derivatives: Synthesis, spectroscopic characterization, antioxidant activity, molecular docking study, and the quantum chemical calculations
(Elsevier, 2021) Serdaroğlu, Goncagül; Uludağ, Nesimi; Erçağ, Erol; Sugumar, Paramasivam; Rajkumar, Parthasarathi
A various carbazole derivativeswere synthesized for the synthesis 2,3-Dihydro-1H-carbazol-4(9H)-one O-acetyl oxime (3), ethyl 2-(2,3,4,9-tetrahydrospiro[carbazole-1,2'-[1,3]dithiolane]-2-yl)acetate (5), 2- hydroxyethyl {2,3,4,9-tetrahydrospiro[1H-carbazole-1,2'[1,3]dithiolane-4-one]-2-yl}-acetamide (7). These products (3, 5, and 7) were characterized by the spectroscopic techniques (IR, H-1 NMR, C-13 NMR and elemental analysis). Then, the observed FT-IR and NMR peaks of the studied compounds were compared with the calculated values. The FMO analyses disclosed that the (5) would prefer intermolecular interactions more than intramolecular interactions because of its higher energy gap. NBO analyses displayed that the n ->Pi* and Pi ->Pi* interactionswere responsible for the lowering of the stabilization energy. Themolecular docking studies showed that (5) exhibited highest binding affinitywith the human glutathione reductase at binding site (-7.21 kcal/mol). Also, the antioxidant activities were investigated using the CUPRAC method, and TEAC coefficient implied that compound (3) have an antioxidant property. In addition, docking calculations of the compound (3), (5), and(7) were performed on bacterial tyrosinase enzyme and human glutathione reductase protein. (C) 2021 Elsevier B.V. All rights reserved.
Concise total synthesis of (+/-)-aspidospermidine and computational study: FT-IR, NMR, NBO, NLO, FMO, MEP diagrams
(Elsevier, 2018) Serdaroğlu, Goncagül; Uludağ, Nesimi
Aspidospermidine is a member of the compound class known as aspidospermaten-type alkaloids. Aspidospermidine is among the most highly sought aspidosperma alkaloid targets because it comprises the basic skeletal features of this family of natural products, particularly the complex and characteristic pentacyclic ABCDE framework. In this study, we used a new strategy developed to synthesize (+/-)aspidospermidine. The key steps involve a novel cyclization in a single step through an indoline substructure, leading to a versatile pentacyclic intermediate. The power of this concept has been demonstrated through the expedient, total syntheses of well-known alkaloid natural products including limaspermidine, vincadifformine, minovincine and cylindrocarine. Additionally, the PES scan has been performed to determine the stable conformers of the aspidospermidine compound at B3LYP/6-31G(d,p) level of theory in the gas phase and the stable conformers have been used to further analyses. The H-1 and C-1 NMR chemical shifts of the aspidospermidine compound have been observed by NMR spectroscopy and compared with the simulated by the GIAO (Gauge-Independent Atomic Orbital) approach. The vibrational modes determined by the FT-IR spectroscopy has been compared to the simulated vibrational modes of the aspidospermidine. The NBO analysis has been employed to elucidate the important intramolecular interactions causing the molecular stability and the optical properties of the aspidospermidine have been investigated by NLO analysis. The FMO analysis and MEP diagrams have been used to predict the physicochemical and quantum chemical properties being important to explore the chemical reactivity behavior of the aspidospermidine. (C) 2018 Elsevier B.V. All rights reserved.
Cyanomethylation of 2,3,4,9-tetrahydro-1H-carbazol-1-one based on using two different reagents: Antioxidant activity and DFT studies
(Elsevier, 2022) Serdaroğlu, Goncagül; Uludağ, Nesimi; Erçağ, Erol
C-2 and C-6 monoalkyl nitrile substituted reactant (1), which constitute the tricyclic framework of carbazole derivatives along with the substructure of the Strychnos alkaloids family, have been synthesized by using different bases to produce substitution reactions. In addition, the antioxidant capacity of the synthesized compound by the CUPRAC (cupric reducing antioxidant capacity) method was evaluated and the obtained TEAC (Trolox equivalent antioxidant capacity) coefficient implied that product (2) has antioxidant feature. The B3LYP/6-311G(d,p) level calculations were performed in the gas phase, and the optimized geometries obtained from these calculations were used for the solvation media calculations. The SMD variation of the IEFPCM (polarized continuum model) was used to conduct the quantum chemical calculations in the solvent environment such as CHCl3, CH3OH, and H2O (water, epsilon=78.4). Also, the NMR chemical shifts of the products were calculated using GIAO (Gauge-Independent Atomic Orbital) approach and compared with the corresponding experimental data. The TD-DFT calculations disclosed that the observed peaks for both products were attributed to the n -> pi* and pi -> pi* excitations. Moreover, NBO analysis revealed that the n -> pi* and pi -> pi* interactions have a great importance for lowering the stabilization energy for all compounds. Also, the FMO (Frontier Moleular Orbital) analyses implied that the product P2 would prefer the intermolecular interactions would rather than the intramolecular interactions. (C) 2021 Published by Elsevier B.V.
New route for synthesis of 2-(2,2-dimethoxyethyl)-1,2,3,4,5,6-hexahydro-1,5-methanoazocino[4,3-b] indole and DFT investigation
(Elsevier Sci Ltd, 2020) Uludağ, Nesimi; Serdaroğlu, Goncagül
Development of efficient sequences for the synthesis of the title compound (2-(2,2-dimethoxyethyl)-1,2,3,4,5,6-hexahydro-1,5-methanoazocino[4,3-b]indole) (7) was described. The title compound was synthesized through several steps starting from phenylhydrazine hydrochloride and dimethyl (R)-2-(3-oxocyclohexyl)malonate. In this route, all synthesized compounds were observed by spectroscopic tools (FT-IR, NMR): Methyl-2-(2,3,4,9-1H-carbazol-2-yl)acetate (3), 2-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)acetic acid (4), N-(2,2-dimedioxyethyl)-2-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)acetamide (5), 2-(2,2-ctimethoxyethyl)-1,2,4,5,6,7-hexahydro-3H-1,5-mediatioazocino[4,3-b]indol-3-one (6), 2-(2,2-dimethax-yethyl)-2,3,4,5,6,7-hocahydro-1H-1,5-methanoazocino[4,3-b]indole (7). The central step in these syntheses is the dehydrogenative reaction, which constructs the tetracyclic ring system from a much simpler tetracyclic precursor. The six-stable conformers of the compound (r were used for further calculations such as FT-IR, NMR, NLO, and FMO analyses, performed at the B3LYP/6-311++G(d,p) level. This work revealed that (7) can be a good material to use in the non-linear optical material because its beta tensor is greater ten times than that of the urea.
Nitrobenzamido substitution on thiophene-3-carboxylate: Electrochemical investigation, antioxidant activity, molecular docking, DFT calculations
(Elsevier, 2023) Serdaroğlu, Goncagül; Uludağ, Nesimi; Çolak, Naki; Rajkumar, Parthasarathi
A novel nitro containing thiophene derivatives containing have been synthesized. In pharmaceutical chemistry, thiophene derivatives show a biological effect. Due to the promising antimicrobial, analgesic and anti-inflammatory, and antitumor activity, alternative and different approaches have also been one of the main objectives in the field of chemical sciences. Based on the broad range of biological properties of thiophene derivatives, this study aimed to evaluate the antioxidant activity of novel thiophene derivatives and explore the electrochemical features using CV (cyclic voltammetry). The synthesis and characteriza-tion of novel benzo[b]thiophone derivatives were confirmed using spectroscopic methods with 1H-NMR, 13C-NMR, FT-IR, and UV-vis. The DFT and TD-DFT computations were conducted to compare the spectro-scopic data and then confirm the molecular structures of the compounds 1-3 . The FMO and NBO analy-ses were conducted to estimate the possible reactivity features and key intra-molecular interactions. Last, molecular docking investigations were performed to explore the possible interaction of each compound to human EGFR Kinase.(c) 2022 Elsevier B.V. All rights reserved.
Spectroscopic (FT-IR, NMR) and Computational Investigation of 2-(2-Aminoethyl)-1,2,3,4,9-Tetrahydrocarbazole: NBO, NLO, FMO, MEP Analysis
(Pleiades Publishing Inc, 2019) Serdaroğlu, Goncagül; Uludağ, Nesimi
The FT-IR, H-1 and C-13 NMR spectroscopic characterization of the title molecule is assessed by quantum chemical simulations in detail and compared with the observed values. First, the possible structures of the substituted carbazole compound are determined by the PES scan in the gas phase at the B3LYP/6-31G(d,p) level. Then, all conformers of the title compound are re-optimized with 6-31G(d,p) and 6-311++G(d,p) basis sets at the B3LYP level in both gas phase and water, and used for the further simulations, including NBO, NLO, FMO, and MEP analyses. The polarized continuum model is used to conduct all calculations simulated in water. This work reveals that the biggest contribution to a decrease in the molecular stabilization energy comes from n -> pi* and pi -> pi* interactions for all conformers. In addition, the NLO properties imply that this compound can be a suitable candidate for the use in optoelectronic devices.
Structural, electronic, and spectroscopic study on 1,5-methanoazocino[4,3-b]indole synthesized by TFB-based route
(Springer International Publishing Ag, 2021) Serdaroğlu, Goncagül; Uludağ, Nesimi
This work proposed a new route to synthesizing pharmaceutical important molecules just in three steps. This synthetic route provides an economical way for synthetic chemistry to get the key products concerning the biochemical importance economically including the monoterpene alkaloids, uleine, tubifolidine. This route involves ring closure and the reaction also involved a cyclization reaction tetrahydrocarbazole with an amine side chain at the C-2 position, and this cyclization was mediated by tetrafluoro-1,4-benzoquinone (TFB). In proposed TFB-based route, (4) (2-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)ethan-1-amine), (5) 2,3,4,5,6,7-hexahydro-1H-1,5-methanoazocino[4,3-b]indole, (6) methyl (1R,5S)-1,3,4,5,6,7-hexahydro-2H-1,5-methanoazocino[4,3-b]indole-2-carboxylate, (7) methyl (1R,5S)-6-oxo-1,3,4,5,6,7-hexahydro-2H-1,5-methanoazocino[4,3-b]indole-2-carboxylate compounds were synthesized and characterized by FTIR and NMR (H-1 and C-13) spectroscopic tools. Besides, the essential intramolecular interactions, chemical reactivity behavior, and the optical property of (7) as a final production of this work have been investigated by NBO, FMO, and NLO analyses, respectively, and the theoretical calculations were performed by both the B3LYP and M06-HF at 6-311 + G(d,p) basis set.
Strychnos alkaloids: total synthesis, characterization, DFT investigations, and molecular docking with AChE, BuChE, and HSA
(Elsevier Sci Ltd, 2022) Uludağ, Nesimi; Üstun, Elvan; Serdaroğlu, Goncagül
An efficient five steps, the protection-deprotection synthetic a novel synthetic routes to(+/-) noruleine (f)-uleine, are reported starting from tetrahydrocarbazole fused monoalkyl nitrile at C-2 position that is prepared on mul-tigram scale from 2-(3-ethyl-1-oxo-2,3,4,9-tetrahydro-1H-carbazol-2-yl)acetonitrile (1) as well as the key azocino [4,3-b]indole skeleton is constructed via the tetrafluoro-1,4-benzoquinone (TFB)-mediated cyclization of a tet-rahydrocarbazole derivative possessing direct amide synthesis from nitrile. As a result, Total synthesis of nor-uleine and uleine has been developed, which is accomplished in 4 and 5-steps synthesis of the ABCD tetracyclic of the strychnos alkaloids with an overall yield of 44% and 39%, respectively. The DFT computations were per-formed with B3LYP/6-311g(d,p) level to determine inter and intramolecular interactions and reactivity features of the compound 3-6. Also, TD-DFT computations were performed to characterize the electronic absorption spectra of all compounds. Last, the interactions of compounds 3-6 with selected targets AChE, BuChE, and HSA were evaluated in light of the molecular dockings. The bioactivity and drug-likeness scores revealed that com-pound 6 3-6 can be proper candidate for future drug-design studies more than the other compounds.
Synthesis of thiophene derivatives: Substituent effect, antioxidant activity, cyclic voltammetry, molecular docking, DFT, and TD-DFT calculations
(Elsevier, 2022) Uludağ, Nesimi; Serdaroğlu, Goncagül; Sugumar, Paramasivam; Rajkumar, Parthasarathi; Çolak, Naki; Erçağ, Erol
The efficient pathway 6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate derivatives have been synthesized. Due to the promising biochemical reactivity, the bioactive agent synthesis in the frame of the thiophene moiety is one of the main objectives of the contemporary scientific disciplines. The structures of all the presently synthesized compounds were confirmed using spectroscopic methods (UV-vis, FT-IR, H-1 NMR, C-13 NMR). The cyclic voltammetry (CV) of three compounds (1-3) was performed using a bare ITO electrode and a Nafion modified ITO (Indium Tin Oxide) electrode. The antioxidant properties of these compounds were explored by the CUPRAC method and TEAC (Trolox equivalent total antioxidant capacity) coefficients revealed that the antioxidant capacity of the compounds was ranking as follows: compound 2 (C-2) > compound 3 (C-3) > compound 1 (C-1). The docking studies displayed that compound 1 was the most active compound against Escherichia coli thymidylate synthase (TS). The TD-DFT calculations displayed that two observed peaks on the UV-vis spectra of the thiophenes were related to the n & nbsp;-> pi* and pi & nbsp;-> pi* transitions. Also, NBO (Natural Bond Orbital) analysis indicated that the resonance interactions (n & nbsp;-> pi* and pi & nbsp;-> pi*) in the ground state of all compounds had an essential role in the decreasing of the stabilization energy. The antioxidant activity and molecular docking results were supported by the electrodonating power and hardness indexes in addition to the NBO results. (C)& nbsp;2022 Elsevier B.V. All rights reserved.
The electronic and spectroscopic investigation of ( +/- )- Dasycarpidone
(Elsevier, 2020) Serdaroğlu, Goncagül; Uludağ, Nesimi
(+/-)-Dasycarpidone ((1R,5S)-12-ethyl-2-methyl-1,2,3,4,5,7-hexahydro-6H-1,5-methanoazocino[4,3-b]indol-6one) was investigated by using the quantum chemical calculations. All DFT-based analyses were performed by B3LYP, B3LYP-GD3BJ, and M06HF functionals. In addition to the structural and spectroscopic verification of the compound, the solvent effect on the electronic and physical properties was investigated in CHCl3 phase. HOMO& LUMO plots were visualized to represent the reactive site of the compound. NBO results revealed that the resonance interactions (n ->pi*) are a great role contributed to the lowering of the stabilization energy. 2009 Elsevier Ltd. All rights reserved.
The synthesis and spectroscopic characterization of (+)-demethoxyaspidospermine: Density functional theory calculations of the structural, electronic, and non-linear optic and spectroscopic properties
(SAGE Publications Ltd, 2019) Serdaroğlu, Goncagül; Uludağ, Nesimi
(+)-Demethoxyaspidospermine was synthesized via the acylation of aspidospermidine with acetic anhydride, and the structure was determined by elemental analysis and Fourier-transform infrared and nuclear magnetic resonance spectroscopic tools and was supported by the simulated spectroscopic studies. Next, the stable geometries obtained by the conformational analysis performed at the B3LYP/6-31G(d, p) level were used for further investigations carried out in B3LYP and M06-2X functionals, and Hartree–Fock (HF) method, employed by the 6-311++G(d, p) basis set. Also, the natural bond orbital analysis revealed that the most contribution to the lowering of the stabilization energy came from n ? ?* and ? ? ?* interactions. Moreover, the non-linear optic analysis has shown that the title compound can be a useful agent in the optoelectronic devices because of the optical properties. Also, the chemical reactivity tendency for nucleophilic or electrophilic attack reactions on the compound was evaluated by frontier molecular orbital analysis, and the reactive sites of the compound was shown by highest molecular orbital and lowest unoccupied orbital amplitudes and molecular electrostatic potential diagrams. © The Author(s) 2019.

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