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The Structures of Methylenebis(dichloroarsane) and Methylenebisarsonic Acid – A Combined Theoretical and Experimental Study
Author(s) -
Betz Richard,
Klüfers Peter,
Reichvilser Moritz M.,
Roeßner Felix W.
Publication year - 2008
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.200700506
Subject(s) - natural bond orbital , molecule , crystallography , diffraction , single crystal , crystal structure , chemistry , materials science , computational chemistry , organic chemistry , physics , optics
Methylenebisarsonic acid ( 3 ) was synthesized according to a published procedure. Its molecular structure and its spectroscopic characteristics were determined by single‐crystal X‐ray diffraction. The first intermediate, methylenebis(dichloroarsane) ( 1 ), was structurally and spectroscopically characterized as well. Both molecules were investigated on the B3LYP/6‐31+G(2d,p) level of theory and subsequent NBO analysis.