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Fixation of nitrous oxide (N 2 O) by 1, 4, 2, 5‐diazadiborinine: A DFT study
Author(s) -
Ghara Manas,
Chattaraj Pratim K.
Publication year - 2018
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.25593
Subject(s) - nitrous oxide , natural bond orbital , density functional theory , fixation (population genetics) , chemistry , computational chemistry , decomposition , binding energy , frustrated lewis pair , kinetic energy , lewis acids and bases , chemical physics , atomic physics , physics , catalysis , organic chemistry , biochemistry , gene , quantum mechanics
Abstract The role of nitrous oxide (N 2 O) in stratospheric ozone depletion and as a greenhouse gas has inspired the scientific community across the globe in understanding the capture, activation, and decomposition of it. Very recently people have started fixing N 2 O using frustrated Lewis pairs. In this study, we have tried to analyze the fixation of N 2 O by 1,4,2,5‐diazadiborinine by applying various computational tools and techniques associated with density functional theory. 1,4,2,5‐Diazadiborinine is taken as the fixing agent because of the ambiphilic nature of the two boron centers within it as reported by Wang et al. There are three possible ways of binding of N 2 O within it as observed in this study. A free energy surface is also generated for the three possible paths representing their thermochemical as well as kinetic stability. The fixation of N 2 O may become possible using this species as demonstrated by the current results. The nature of bonding between them is also explored through NBO, EDA, and electron density analyses.