Spectroscopic (FT-IR, NMR) and Computational Investigation of 2-(2-Aminoethyl)-1,2,3,4,9-Tetrahydrocarbazole: NBO, NLO, FMO, MEP Analysis
Yükleniyor...
Dosyalar
Tarih
2019
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Pleiades Publishing Inc
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
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.
Açıklama
Anahtar Kelimeler
tetrahydrocarbazoles, FT-IR, NMR, DFT calculations, NBO, NLO, FMO, MEP, Homo-Lumo, Molecular Docking, Kinetic Stability, Uv, Raman, Dft, Hyperpolarizability, Framework, Hardness, Spectra
Kaynak
Journal of Structural Chemistry
WoS Q Değeri
Q4
Scopus Q Değeri
Q4
Cilt
60
Sayı
8
