التحليل التماكبي، والخواص الترموديناميكية للجزيئات 2 – هالوجينات الايتانال XCH2CHO حيث X = F, Cl, Br باستخدام طرائق Ab inito
Abstract
تم تحديد البنى الهندسية المثلى لـ 2 - هالوجينات الايتانال XCH2CHCHO بمساعدة الطرائق الميكانيكية الكمومية Ab initio باستخدام التوابع الأساسية 6-31G(d)، و6-311++G(d,p)، BLYP3/6-31G(d). تبين أنه في حالة X = F، يتمتع الجزيء بمماكبين cis و trans، ويُعدُّ المماكب trans أخفض في الطاقة من المماكب cis، في حين أن الجزيئات الأخرى )أي (X = Cl, Br فإن المماكب الأخفض في الطاقة يمثل المماكب gauche، وإن المماكب trans الموافق لنهاية عظمى بالنسبة إلى gauche أخفض من التشكيل cis في الطاقة. حددت المعاملات الفراغية، والتواترات الاهتزازية والخواص الترموديناميكية من أجل جميع المماكبات المحتملة لهذه الجزيئات. على أساس هذه الدراسات تم تحديد سطوح الطاقة الكامنة للدوران الداخلي حول الرابطة المركزية C – C لهذه الجزيئات باستخدام التوابع الأساسية HF/6-31G(d) الحسابية. في جميع الحالات، قدر الفرق في الطاقة بين المماكبات وكذلك الحواجز الكمونية للدوران الداخلي.
The optimal geometric structures for 2-halogen ethanals XCH2CHO have been investigated using high level Ab Initio with basis sets 6-31G(d), 6-311++G(d,p) and BLYP3/6-31G(d). It is shown that, in case X = F, the molecule has two conformers: -cis and -trans, where the trans-conformer is lower than cis-conformer in energy. However, in case X = Cl and Br, the conformer, whish has lower energy, is gauche – conformer, and the trans - conformer, whish is accorded the maximum respected to gauche – conformer, is lower than cis-conformer in energy. The geometric parameters, thermodynamical properties, harmonic vibrational frequencies and infrared intensities for all possibly conformeres are reported. Based on this study, the potential functions of internal rotation around C – C central bond on ground states of this molecules have been performed using HF/6-31G(d) basis sets calculations. In all cases, the differences in energy between two conformers and the barrier of internal rotation have been calculated.
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