شماره ركورد كنفرانس :
5328
عنوان مقاله :
A theoretical study of solvent effects on vibrational frequencies of glycine
پديدآورندگان :
Beheshtian Javad J.Beheshtian@sru.ac.ir Department of Chemistry, Faculty of Science, Shahid Rajaee Teacher Training University , Hasanzadeh Tazeh Gheshlagh Zahra Hasanzadeh.206z@yahoo.com Department of Chemistry, Faculty of Science, Shahid Rajaee Teacher Training University
كليدواژه :
CPCM , DFT , IEFPCM , Glycine , Solution Phase , Vibrational Frequencies.
عنوان كنفرانس :
بيست و سومين كنفرانس شيمي فيزيك انجمن شيمي ايران
چكيده فارسي :
In the present work, we show that CPCM and IEFPCM methods are able to change the vibrational frequencies values of amino acid glycine in solution phase at theory of the levels MP2/6-311G ** and CISD/6- 311G**. The findings of this report demonstrate that vibrational frequencies values with the methods for the glycine in solution phase may change in some cases. Comprehensively, almost equal and differ only slightly in some cases like the first observed frequency belongs to the OH tension. The CCO bend and CH₂ Asymmetric tension in MP2/6-311G ** and CCO bend, CCN bend and CCNH₂ twist vibrating movements are different.
