2015
DOI: 10.1016/j.saa.2015.07.047
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Interplay between H⋯O, H⋯X, X⋯O and X⋯X interactions in the complex pairing of formyl halides with hypohalous acids

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Cited by 6 publications
(3 citation statements)
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“…In contrast, in HB interactions, the O and N atoms of HY acted as HBA and C-H (Ortho and Meta) of the pentagonal base of the C 4 B 2 H 6 acted as HBD. 41,42 3.5 HOMO-LUMO analysis HOMO and LUMO are very important parameters [35][36][37] for chemical reactions. One can determine the way the molecule interacts with other species.…”
Section: Clustermentioning
confidence: 99%
See 1 more Smart Citation
“…In contrast, in HB interactions, the O and N atoms of HY acted as HBA and C-H (Ortho and Meta) of the pentagonal base of the C 4 B 2 H 6 acted as HBD. 41,42 3.5 HOMO-LUMO analysis HOMO and LUMO are very important parameters [35][36][37] for chemical reactions. One can determine the way the molecule interacts with other species.…”
Section: Clustermentioning
confidence: 99%
“…40 The HOMO indicates the ability to donate an electron and the LUMO shows the ability to obtain an electron. 41 In order to evaluate the energetic behavior of these compounds, the HOMO LUMO energy calculations were done by means of MP2 method using 6-311++G(2d,2p) basis set. Figure 5 shows the HOMO and LUMO frontier molecular orbitals along with their related energies for C 4 B 2 H 6 -NH 3 structures.…”
Section: Clustermentioning
confidence: 99%
“…Theoretical studies on intermolecular interactions between HOX and a variety of chemical species have been conducted [96–105] . A majority of the studies utilized Møller–Plesset second‐order perturbation (MP2) theory with Dunning basis sets.…”
Section: Introductionmentioning
confidence: 99%