E-postama gönder A DFT STUDY ON MOLECULAR STRUCTURE AND POSSIBLE CONFORMERS OF TARTARIC ACID
Öz
A DFT STUDY ON MOLECULAR STRUCTURE AND POSSIBLE CONFORMERS OF TARTARIC ACID
Abstract
In order to determine molecular structure, a conformational analysis of tartaric acid was performed and eight stable conformers were determined. The conformational space of the tartaric acid was scanned using molecular mechanic calculations performed by courtesy of the Spartan08 program. In addition, the most stable structure of tartaric acid that has the lowest energy structure is determined. Geometry optimizations were performed with Becke’s three-parameter hybrid-exchange functional combined with the Lee–Yang–Parr correlation functional (B3LYP) method and the standard 6-311++G (d,p) basis set. The calculated molecular geometry parameters, HOMO-LUMO energies, molecular electrostatic potentials (MEPs) and some thermodynamic parameters were also given for further studies. All these calculations carried out by using Gaussian03W package program.
Keywords: DFT, Conformational Analysis, Tartaric Acid, Molecular Thermodynamics
TARTARİK ASİTİN MOLEKÜLER YAPİSİ VE OLASİ KONFERMERLERİ HAKKİNDA DFT ÇALİŞMASİ
Özet
Tartarik asitin moleküler yapısını belirlemek için konformasyon analizi uygulanmış ve sekiz kararlı konformere sahip olduğu belirlenmiştir. Tararik asitin konformasyonel uzayı Spartan08 programıyla moleküler mekanik hesaplama ile taranmıştır. Ayrıca, tartarik asit molekülünün en düşük enerjili kararlı yapısı belirlenmiştir. Lee-Yang-Parr korelasyon fonksiyonelli 3 parametreli Becke karma modeli (B3LYP) ve 6-311++G(d,p) baz seti kullanılarak geometri optimizasyonları gerçekleştirilmiştir. Hesaplanan moleküler geometri parametreleri, HOMO-LUMO enerjileri, moleküler elektrostatik potansiyel (MEPs) ve bazı termodinamik parametreler de ileri çalışmalar için verilmiştir. Tüm hesaplamalar Gaussian03W paket programı kullanılarak gerçekleştirilmiştir.
Anahtar Kelimeler: DFT, Konformasyon Analizi, Tartarik Asit, Moleküler Termodinamik
Anahtar Kelimeler
Tam Metin:
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