Studying Complex Interaction of B2H4 with HOR(R = H, CH3) and Nhn(CH3)3-N (N = 0-3) Molecules
Journal Title: International Journal of Medical Nano Research - Year 2016, Vol 3, Issue 1
Abstract
Ab initio calculations were carried out to analyze the interaction between one molecule of B2H4 with H2O, CH3OH, NH3, NH2CH3, NH(CH3)2 and N(CH3)3 molecules at the MP2/aug-cc-pVDZ computational level. B2H4 could act as a hydrogen bond donor through its bridged hydrogens (Hb); while, the B-B can act as a hydrogen bond acceptor. Thus, the interaction of B2H4 with the mentioned molecules resulted in formation of Hb...X and/or B-B...H hydrogen bond complexes; whereas, Ht atoms of B2H4 were ineffective to form Ht...H dihydrogen bond complexes with the amine molecules. Results showed that the B-B...H interactions were stronger than Hb...X counterparts. The obtained structures were analyzed by the natural bond orbital (NBO) and Atoms in Molecules (AIMs) methodologies.
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- EP ID EP352255
- DOI 10.23937/2378-3664/1410016
- Views 135
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Studying Complex Interaction of B2H4 with HOR(R = H, CH3) and Nhn(CH3)3-N (N = 0-3) Molecules
Ab initio calculations were carried out to analyze the interaction between one molecule of B2H4 with H2O, CH3OH, NH3, NH2CH3, NH(CH3)2 and N(CH3)3 molecules at the MP2/aug-cc-pVDZ computational level. B2H4 could act as a...
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