A comparative study of the chalcogen bond, halogen bond and hydrogen bond S⋯O/Cl/H formed between SHX and HOCl
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2612-6 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2612-6 | ||
| 245 | 0 | 2 | |a A comparative study of the chalcogen bond, halogen bond and hydrogen bond S⋯O/Cl/H formed between SHX and HOCl |h [Elektronische Daten] |c [Yi Fang, An Li, Fei Ma] |
| 520 | 3 | |a Ab initio quantum chemistry methods were used to analyze the noncovalent interactions between HOCl and SHX (X = F, CN, NC, Cl, Br, NO2, CCH, CH3, H). Three energetic minimal configurations were characterized for each case, where the S center acts as a Lewis acid interacting with O to form a chalcogen bond, as well as a Lewis base interacting with Cl or H of HOCl to form halogen bond and hydrogen bond, respectively. An electronegative substituent such as F, CN, NC and NO2 tends to form a stronger chalcogen bond, while an electropositive substituent such as CCH, CH3 and H is inclined to form a more stable H-bonded complex. The chalcogen-bonded, halogen-bonded and H-bonded complexes are stabilized by charge transfers from Lp(O) to σ*(SX), from Lp(S) to σ*(ClO), and from Lp(S) to σ*(HO), respectively. As a result, the SHX unit becomes positively charged in halogen-bonded and hydrogen-bonded complexes but negatively charged in chalcogen-bonded complexes. Theory of atoms in molecules, natural bond orbital analysis, molecular electrostatic potential and localized molecular orbital energy decomposition analysis were applied to investigate these noncovalent bonds. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Chalcogen bond |2 nationallicence | |
| 690 | 7 | |a Halogen bond |2 nationallicence | |
| 690 | 7 | |a Hydrogen bond |2 nationallicence | |
| 690 | 7 | |a Substituent effect |2 nationallicence | |
| 700 | 1 | |a Fang |D Yi |u School of Chemistry and Chemical Engineering, Southwest University, Tiansheng Road No.1, Beibei, 400715, Chongqing, People's Republic of China |4 aut | |
| 700 | 1 | |a Li |D An |u School of Chemistry and Chemical Engineering, Southwest University, Tiansheng Road No.1, Beibei, 400715, Chongqing, People's Republic of China |4 aut | |
| 700 | 1 | |a Ma |D Fei |u School of Chemistry and Chemical Engineering, Southwest University, Tiansheng Road No.1, Beibei, 400715, Chongqing, People's Republic of China |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/3(2015-03-01), 1-10 |x 1610-2940 |q 21:3<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2612-6 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2612-6 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Fang |D Yi |u School of Chemistry and Chemical Engineering, Southwest University, Tiansheng Road No.1, Beibei, 400715, Chongqing, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Li |D An |u School of Chemistry and Chemical Engineering, Southwest University, Tiansheng Road No.1, Beibei, 400715, Chongqing, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Ma |D Fei |u School of Chemistry and Chemical Engineering, Southwest University, Tiansheng Road No.1, Beibei, 400715, Chongqing, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/3(2015-03-01), 1-10 |x 1610-2940 |q 21:3<1 |1 2015 |2 21 |o 894 | ||