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Theoretical Prediction of a Neutral Zero‐Valent Beryllium Compound Isoelectronic with Singlet Carbenes
Author(s) -
Kalita Amlan J.,
Rohman Shahnaz S.,
Kashyap Chayanika,
Ullah Sabnam S.,
Mazumder Lakhya J.,
Guha Ankur K.
Publication year - 2020
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.202002415
Subject(s) - chemistry , proton affinity , singlet state , agostic interaction , bond dissociation energy , density functional theory , natural bond orbital , imine , computational chemistry , dissociation (chemistry) , crystallography , carbene , electronic structure , protonation , ion , organic chemistry , atomic physics , catalysis , metal , excited state , physics
Electronic structure and reactivity of a neutral Be(0) compound stabilized by N‐donor ligand L [ L , bis(imidazolin‐2‐imine)], has been studied using density functional theory. The studied compound is found to have sufficient Be‐ L bond dissociation energy. The electronic structure study reveals that this compound is isoelectronic with singlet carbenes. Topological analysis reveals the Be‐ L bond to be of donor‐acceptor type. The presence of a rare Be … Hγ agostic interaction is also observed in the compound. The gas phase proton affinity of the compound is found to be very high (> 300 kcal/mol) and should be considered as “super basic”. The proton affinity of this compound (330‐334 kcal/mol) is found to be even higher than those of singlet carbenes. The promising ligating property with Lewis acid BH 3 and BeCl 2 has been noted. Its complex with BeCl 2 is found to have very high bond dissociation energy with a strong Be−Be bond. Our computational results reveal that the proposed compound has the highest Lewis basicity among Be(0) compounds found in literature.