Effect of hydrogen bonding on the structure and vibrational spectra of the complementary pairs of nucleic acid bases. II. adenine-thymine

被引：21
|
作者：
Ten, G. N. [1 ]
Nechaev, V. V. [1 ]
Pankratov, A. N. [1 ]
Berezin, V. I. [1 ]
Baranov, V. I. [2 ]
机构：
[1] NG Chernyshevskii Saratov State Univ, Moscow, Russia
[2] Russian Acad Sci, VI Vernadsky Inst Geochem & Analyt Chem, Moscow 117901, Russia
来源：
JOURNAL OF STRUCTURAL CHEMISTRY | 2010年 / 51卷 / 05期
关键词：
adenine; thymine; complementary pair; vibrational spectra; hydrogen bonding; interpretation; MATRIX-ISOLATION; COMPLEXES; URACIL; SPECTROSCOPY; RAMAN;
D O I：
10.1007/s10947-010-0130-z
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The vibrational spectra of an isolated complementary adenine-thymine pair are calculated in the B3LYP/6-311++G(d,p) approximation and analyzed. The effect of hydrogen bonds on the structure is shown along with the position of frequencies and intensities of normal vibrations of the pair in comparison with the spectra of isolated thymine and adenine molecules. A comparative analysis of the hydrogen bonding effect on the IR and Raman spectra of thymine and adenine is performed.
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页码：854 / 861
页数：8
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