|
|
a theoretical study of solvent effects on vibrational frequencies of glycine
|
|
|
|
|
نویسنده
|
beheshtian javad ,hasanzadeh tazeh gheshlagh zahra
|
منبع
|
بيست و سومين كنفرانس شيمي فيزيك انجمن شيمي ايران - 1400 - دوره : 23 - بیست و سومین کنفرانس شیمی فیزیک انجمن شیمی ایران - کد همایش: 00210-50174 - صفحه:0 -0
|
چکیده
|
In the present work, we show that cpcmand iefpcm methods are able to changethe vibrational frequencies values of aminoacid glycine in solution phase at theory ofthe levels mp2/6-311g ** and cisd/6-311g**. the findings of this reportdemonstrate that vibrational frequenciesvalues with the methods for the glycine insolution phase may change in some cases.comprehensively, almost equal and differonly slightly in some cases like the firstobserved frequency belongs to the ohtension. the cco bend and ch₂asymmetric tension in mp2/6-311g **andcco bend, ccn bend and ccnh₂ twistvibrating movements are different.
|
کلیدواژه
|
cpcm; dft; iefpcm; glycine; solution phase; vibrational frequencies.
|
آدرس
|
, iran, , iran
|
پست الکترونیکی
|
hasanzadeh.206z@yahoo.com
|
|
|
|
|
|
|
|
|
|
|
|
Authors
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|