Infrared matrix isolation and ab initio quantum mechanical studies of purine and adenine期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Infrared matrix isolation and ab initio quantum mechanical studies of purine and adenine

Affiliation:	1. Department of Chemistry, Faculty of Science (Men’s Campus), Al-Azhar University, Nasr City 11884, Cairo, Egypt;2. Department of Chemistry, Sultan Qaboos University, P.O. Box 36, Al Khod, Oman;1. Material Science Innovation and Modelling (MaSIM) Research Focus Area, Faculty of Agriculture, Science and Technology, North-West University (Mafikeng Campus), Private Bag X2046, Mmabatho 2735, South Africa;2. Theoretical and Physical Chemistry Division, Dong Thap University, 783-Pham Huu Lau, Cao Lanh City, Dong Thap, Viet Nam;1. Department of Biotechnology, Heritage Institute of Technology, Anandapur, Chowbaga Road, Kolkata-700107;2. Environmental Engineering Division,, Civil Engineering Department, Jadavpur University, Kolkata-700032;1. Molecular Design and Synthesis Group, Centre of Applied Science for Health, Institute of Technology Tallaght, Dublin 24, Ireland;2. Irish Centre of High-End Computing, Grand Canal Quay, Dublin 2, Ireland

Abstract:	Results are presented from ab initio SCF (3-21G) calculations for the geometries of the N(9)H and N(7)H tautomers of purine and adenine and vibrational spectra (wavenumbers and intensities) of the N(9)H forms. All these results are compared with available geometries from crystallographic studies and with reported infrared spectra of the molecules isolated in inert gas low-temperature matrices. The N(9)⇌N(7)H tautomerism of the molecules in question is also briefly discussed.

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