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Cover, Volume 114, Issue 3
Publication year - 2013
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24589
Subject(s) - cover (algebra) , electrophile , chemistry , conformational isomerism , raman spectroscopy , nucleophile , computational chemistry , physics , molecule , crystallography , combinatorics , mathematics , quantum mechanics , organic chemistry , mechanical engineering , engineering , catalysis
A structural and vibrational study on the antiviral deoxyribonucleoside thymidine in gas and aqueous solution phases is performed by Maria Belén Márquez and Silvia Antonia Brandán on page 209 by combining the available IR and Raman spectra with DFT calculations. Three stable conformers for the title molecule (C 1 , C 2 , and C 3 ) are theoretically determined in both media using the B3LYP/6‐31G* method. The different colorations on the electrostatic potential surface mapped of the three conformations of thymidine show regions that are typical for the formation of hydrogen bonds. Red indicates the region reacting with potential biological nucleophiles, while blue indicates the probable region reacting with potential biological electrophiles.