Premium
Inside Cover, Volume 33, Issue 26
Publication year - 2012
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23126
Subject(s) - proton , chemistry , carbene , cover (algebra) , delocalized electron , hydrogen bond , crystallography , physics , molecule , quantum mechanics , catalysis , biochemistry , organic chemistry , mechanical engineering , engineering
On page 2073 , Pradeep R. Varadwaj, Arpita Varadwaj, and Gilles H. Peslherbe present an electronic structure theory investigation of the physical chemistry of intermolecular complexes of cyclopropenylidene with hydrogen halides. The image shows a relief map of the Laplacian of the electron density showing marked maxima at various nuclear positions of the c‐C 3 H 2 …H—Br complex. It shows the delocalization of the H—Br proton between the c‐C 3 H 2 carbene center and the Br − ion as well as the carbene electron density shift towards the shared proton, thus leading to a large amount of proton transfer along the hydrogen bond upon the formation of the c‐C 3 H 2 …H—Br complex.