Hidroksil radikallerinin aromatik bileşiklere pm3 yöntemi ile uygulanması
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Dosyalar
Tarih
2013
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Namık Kemal Üniversitesi
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
Piridin suda ve organik çözücülerde çözünen kötü kokulu bir sıvıdır. Organik kimyada ve endüstride çözücü olarak, bazik katalizör olarak ve bazı piridin türevlerini sentezlemek için kullanılır. Önemli piridin türevlerinden bazıları: Piridoksin (vitamin B6), nikotinik asit (niasin), nikotinamit adenin dinükleotid (NAD+ ), nikotinamit adenin dinükleotid fosfat (NADP+ ). Ayrıca piridin birçok ilaç, boya ve alkolid'in yapısında da büyük bir rol oynamaktadır (Acheson, 1976). Petro kimya sanayi ba?ta olmak üzere bir çok endüstriyel faaliyetlerle piridin ve türevleri olan uçucu aromatikler hava ve su kirliliğine sebep olmaktadır. Bu çalı?mada piridinin OH radikali ile olası reaksiyon yolları teorik olarak incelenmi?tir. Piridinin OH radikali ile olası reaksiyonları, Gaussian09 paket programı kullanılarak, gaz ve su fazında, fiziksel özelliği ve yapısal parametreleri hesapsal olarak incelenmi?tir. Teorik çalı?mada yarı ampirik PM3 yöntemi kullanılmı?tır.
Pyridine is a foul-smelling liquid. It is soluble in water and organic solvents. Pyridine is used as a solvent in organic chemistry, and industry and As the basic catalyst and is used to synthesize certain pyridine derivatives. Some of the important pyridine derivatives are Pyridoxine (vitamin B6), nicotinic acid (niacin), nicotinamide adenine dinucleotide (NAD), nicotinamide adenine dinucleotide phosphate (NADP +). Pyridine also many pharmaceuticals, paints and alkolid 'plays a major role in the structure of the (Acheson, 1976). Petro-chemical industry, industrial activities produce mainly volatile aromatics which are derivatives of pyridine and causes air and water pollution. Theoretically possible reaction pathways of OH radical with pyridine is discussed in this study. Pyridine possible reactions with OH radical, are examined Gaussian09 package with software, for the gas and the water phases, as a physical property and structural computational parameters examined. Semiempirical method PM3 was used in the study.
Pyridine is a foul-smelling liquid. It is soluble in water and organic solvents. Pyridine is used as a solvent in organic chemistry, and industry and As the basic catalyst and is used to synthesize certain pyridine derivatives. Some of the important pyridine derivatives are Pyridoxine (vitamin B6), nicotinic acid (niacin), nicotinamide adenine dinucleotide (NAD), nicotinamide adenine dinucleotide phosphate (NADP +). Pyridine also many pharmaceuticals, paints and alkolid 'plays a major role in the structure of the (Acheson, 1976). Petro-chemical industry, industrial activities produce mainly volatile aromatics which are derivatives of pyridine and causes air and water pollution. Theoretically possible reaction pathways of OH radical with pyridine is discussed in this study. Pyridine possible reactions with OH radical, are examined Gaussian09 package with software, for the gas and the water phases, as a physical property and structural computational parameters examined. Semiempirical method PM3 was used in the study.
Açıklama
Anahtar Kelimeler
Piridin, Gaussian09, PM3, Pyridine, Hidroksil Radikali, DFT, Hydroxyl Radical
