Investigation the intermolecular hydrogen bonding betweenDNA thymine base dimer and its different derivatives
عنوان مقاله: Investigation the intermolecular hydrogen bonding betweenDNA thymine base dimer and its different derivatives
شناسه ملی مقاله: CHECONF03_428
منتشر شده در سومین کنفرانس بین المللی دستاوردهای نوین پژوهشی در شیمی و مهندسی شیمی در سال 1395
شناسه ملی مقاله: CHECONF03_428
منتشر شده در سومین کنفرانس بین المللی دستاوردهای نوین پژوهشی در شیمی و مهندسی شیمی در سال 1395
مشخصات نویسندگان مقاله:
Maryam Zaboli - Department of chemistry, University of Birjand, Birjand, Iran
Heidar Raissi - Department of chemistry, University of Birjand, Birjand, Iran
Farzaneh Farzad - Department of chemistry, University of Birjand, Birjand, Iran
خلاصه مقاله:
Maryam Zaboli - Department of chemistry, University of Birjand, Birjand, Iran
Heidar Raissi - Department of chemistry, University of Birjand, Birjand, Iran
Farzaneh Farzad - Department of chemistry, University of Birjand, Birjand, Iran
The H-bonded complexes formed from interaction between DNA thymine base dimer and its various derivatives have been investigated by B3LYP method using 6-311++g** basis set in in the gas phase. Vibrational frequencies of the obtained compounds have been systematically explored. The natural bond orbital analysis is used to elucidate the interaction characteristics of the investigated complexes. The AIMtheory has been also used to examine the properties of the bond critical points: their electron densities and Laplacians. The following substituents have been taken into consideration: Br, CF3, CCl3, CHO, Cl, CN, F, NH2, OCH3, OH and SH
کلمات کلیدی: Thymine, intermolecular hydrogen bonding, density functional theory, AIM, NBO
صفحه اختصاصی مقاله و دریافت فایل کامل: https://civilica.com/doc/531054/