| A theoretical study of solvent effects on vibrational frequencies of glycine |
| کد مقاله : 1170-PHYCHEM23 |
| نویسندگان |
|
زهرا حسن زاده قشلاق *، جواد بهشتیان دانشگاه تربیت دبیر شهید رجایی |
| چکیده مقاله |
| In the present work, we show 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. |
| کلیدواژه ها |
| CPCM; DFT; IEFPCM; Glycine; Solution Phase; Vibrational Frequencies. |
| وضعیت: پذیرفته شده برای ارسال فایل های ارائه پوستر |