Investigation of hydrogen bonding between nitrosamine and sulfuric acid using Density Functional Theory
2014 ◽
Vol 25
(1)
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pp. 5-10
Keyword(s):
Abstract DFT calculations were performed to analyze those interactions; B3LYP and B3PW91 methods were applied and the following basis sets were used: 6-311++G(2d, 2p), 6-311++G(3df, 3pd) and aug-cc-pVDZ. The natural bond orbital (NBO) analysis and atom in molecules (AIM) theory were applied to understand the nature of the interactions. The most stable complex NS1 with an eight-membered cyclic structure contains two O- H· ··O and N-H·· ·O hydrogen bonding interactions. From the values of r(r) at O·· ·H critical points, it can be concluded that the H-boding in eight-membered cyclic NS1 is stronger than other. The elongation of the O-H bond length is caused by the electron-density transfer to the O-H antibonding orbital.
2013 ◽
Vol 125
(4)
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pp. 949-958
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2015 ◽
Vol 31
(2)
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pp. 897-906
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2014 ◽
Vol 16
(24)
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pp. 11864
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2009 ◽
Vol 113
(16)
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pp. 5473-5477
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2007 ◽
Vol 06
(03)
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pp. 421-434
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Keyword(s):
2011 ◽
Vol 10
(01)
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pp. 31-40
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2018 ◽
Vol 83
(17)
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pp. 10326-10333
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