Premium
Molecular structure and vibrational spectra of N ‐acetylglycine oligomers and polyglycine I using DFT approach
Author(s) -
Bee Saba,
Choudhary Neetu,
Gupta Archana,
Tandon Poonam
Publication year - 2014
Publication title -
biopolymers
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.556
H-Index - 125
eISSN - 1097-0282
pISSN - 0006-3525
DOI - 10.1002/bip.22458
Subject(s) - pentamer , chemistry , density functional theory , natural bond orbital , electrophile , computational chemistry , normal mode , reactivity (psychology) , electronic structure , molecular vibration , chemical physics , molecule , organic chemistry , quantum mechanics , medicine , biochemistry , physics , alternative medicine , pathology , vibration , catalysis
We have determined the geometric, vibrational, and electronic properties of N‐acetylglycine oligomers by performing density functional theory quantum chemical calculations. The normal mode analysis was performed and the potential energy distribution was calculated among the internal coordinates. The optically active vibrational modes of PGI have been determined by selecting the modes from the calculated results of the pentamer and the observed vibrational spectra of PGI have been explained. The molecular electrostatic potential surface of N‐acetylglycine pentamer reveals the sites of electrophilic attack and also provides clues for the role of electrostatic interactions involved in the reactivity. Natural bond orbital analysis has been performed to understand the charge transfer and various hyperconjugative interactions in the molecular system. The electronic properties of the oligomers have been discussed by calculating the transitions with the help of time dependent density functional theory method. The global reactivity descriptors such as hardness, chemical potential, and electrophilicity index have also been calculated. © 2013 Wiley Periodicals, Inc. Biopolymers 101: 795–813, 2014.