The Journal of Physical Chemistry A

Rearrangements of 2-nitrobenzyl compounds. 1. Potential energy surface of 2-nitrotoluene and its isomers explored with ab initio and density functional theory …

YV Il'ichev, J Wirz

Index: Austin, Rupert P.; Ridd, John H. Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1994 , # 6 p. 1205 - 1210

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Citation Number: 60

Abstract

... The Journal of Physical ... H 10 −O 12, 2.596, 2.510, 2.528, 2.525, 2.519, 2.572. ... Table 2: Bond Angles, Selected Nonbonded Angles and Dihedrals (in Degrees) for 1 Computed at Different Levels of Theory with 6-31G(d) (A), 6-31G(d,p) (B), and 6-311+G(2d,p) (C) Basis Sets. B3LYP ...