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Properties of strong hydrogen-bonded systems: The formation of hydrogen-bonded ion pair in amine·HCL systems

✍ Scribed by M.M. Szczȩśniak; Z. Latajka; H. Ratajczak; W.J. Orville-Thomas

Publisher
Elsevier Science
Year
1980
Tongue
English
Weight
313 KB
Volume
72
Category
Article
ISSN
0009-2614

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✦ Synopsis

The hydrogen-bonded comple\es between CH3NHz and (CH-&NH with HCI have been studied by the ab initio molecular orbital method using the 4-31G basis set. Calculations show that the proton potential curve has a sm_ele mmimum near to the mtrogen atom m both complevzs. This means that the proton has been transferred from HCI to the amine. AE and the dipole moment of the complc\es studled are as follows: -18 2 kcal mol-I, 10.3 D for meth)lamme...HCI,and -21.7 kcal mol-' , 11 .I D for the correspondmg dimethylamme complex. Other propertles of the hydrogen-bonded IOII pairs are dlscussed.

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## Abstract The hydrogen‐bonded complex between nitric acid and ammonia molecules has been studied by the __ab initio__ molecular orbital method using the 4‐31G basis set. The calculated interaction energy for the complex (Δ__E__ = −91.4 kJ mole^−1^) indicates that one is dealing with the strongest