هجدهمین کنفرانس شیمی معدنی ایران , 2017-03-07

Title : ( Conformational stability, and intramolecular hydrogen bonding of Ribose; A DFT calculations )

Authors: - - , Vahidreza Darugar , Mohamad Vakili , Mohammad Reza Housaindokht ,

Access to full-text not allowed by authors

Citation: BibTeX | EndNote

Abstract

Ribose(R), Fig.1, can be used in some inorganic complex as a ligand[1-2]. From the theoretical point of view, 16 conformers can be drawn for ribose molecule. All quantum calculations in the present study were performed using the Gaussian09 and AIM2000 programs at the B3LYP/6-311++G** level of theory in the gas phase and solutions by the SCRF–PCM method. Some of the above conformers are not stable and under full optimization turn to others, R1-R8. The relative stability, hydrogen bond strength(HBS), obtained by AIM method, and the geometry parameters related to HBS of stable conformers, inkcal/mol, are reported inTable1.The R1 is the most stable conformer. AccordingtoTable1, there is a discrepancy between HBS and relative energy of the mentioned conformers. The HBS of the stable conformers are about 4.7-6.0kcal/mol. It is noticeable that the oxygen and hydrogen atoms that are engaged in an IHB are not planar.

Keywords

, Ribose, IHBS, Conformational Stability, DFT.
برای دانلود از شناسه و رمز عبور پرتال پویا استفاده کنید.

@inproceedings{paperid:1062013,
author = {-, - and Darugar, Vahidreza and Vakili, Mohamad and Housaindokht, Mohammad Reza},
title = {Conformational stability, and intramolecular hydrogen bonding of Ribose; A DFT calculations},
booktitle = {هجدهمین کنفرانس شیمی معدنی ایران},
year = {2017},
location = {مشهد, IRAN},
keywords = {Ribose; IHBS; Conformational Stability; DFT.},
}

[Download]

%0 Conference Proceedings
%T Conformational stability, and intramolecular hydrogen bonding of Ribose; A DFT calculations
%A -, -
%A Darugar, Vahidreza
%A Vakili, Mohamad
%A Housaindokht, Mohammad Reza
%J هجدهمین کنفرانس شیمی معدنی ایران
%D 2017

[Download]