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231225s2019 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.26066
|2 doi
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|a pubmed25n1003.xml
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|a DE-627
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|a eng
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|a Tupikina, Elena Yu
|e verfasserin
|4 aut
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|a Anticooperativity of FH···Cl- hydrogen bonds in [FH)n Cl]- clusters (n = 1…6)
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|c 2019
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|a Text
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|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Revised 04.03.2020
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2019 Wiley Periodicals, Inc.
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|a The change of cooperativity of FH···Cl- hydrogen bonds upon sequential addition of up to six FH molecules to the Cl- first coordination sphere is investigated. The geometry of clusters [(FH) n Cl]- (n = 1…6) was calculated (CCSD/aug-cc-pVDZ) and compared with [(FH) n F]- clusters. The geometry is determined by the symmetry-driven electrostatic requirements and also by the fact that formation of each new FH···Cl- bond creates a depression in the chlorine's electron cloud on the opposite side of Cl- (σ-hole), which limits the range of directions available for subsequent H-bond formation. The mutual influence of FH···Cl- hydrogen bonds is anticooperative-the addition of each FH molecule weakens H-bonds by 23-16% and decreases their covalent character (as seen by LMO-EDA decomposition and QTAIM analysis). Anticooperativity effects could be tracked by spectroscopic parameters (frequency of local HF mode νFH , chemical shift δH , spin-spin coupling constants 1 JFH , 1h JHCl , 2h JFCl and nuclear quadrupolar constants χ18F , χD , and χ35Cl . © 2019 Wiley Periodicals, Inc
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|a Journal Article
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|a cooperativity
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|a hydrogen bond energy
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|a hydrogen bonds
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|a nucleation
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| 650 |
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|a solvation
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1 |
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|a Denisov, Gleb S
|e verfasserin
|4 aut
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1 |
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|a Tolstoy, Peter M
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 40(2019), 32 vom: 15. Dez., Seite 2858-2867
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:40
|g year:2019
|g number:32
|g day:15
|g month:12
|g pages:2858-2867
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|u http://dx.doi.org/10.1002/jcc.26066
|3 Volltext
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