Covalent character of hydrogen bonds enhanced by π-electron delocalization
Summary: Interactions classified as intermolecular resonance assisted hydrogen bonds (RAHBs) are analyzed here. Hence the MP2/6-311++G(d,p) calculations for dimers of formic, acetic and pyrrole-2-carboxylic acid (PCA) were performed. The similar calculations were carried out for formamide and its fl...
| Permalink: | http://skupni.nsk.hr/Record/nsk.NSK01000733072/Details |
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| Matična publikacija: |
Croatica chemica acta 82 (2009), 1 ; str. 185-192 |
| Glavni autor: | Grabowski, Slawomir Janusz (-) |
| Vrsta građe: | Članak |
| Jezik: | eng |
| Predmet: | |
| Online pristup: |
Croatica Chemica Acta |
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| 001 | NSK01000733072 | ||
| 003 | HR-ZaNSK | ||
| 005 | 20211005152210.0 | ||
| 007 | ta | ||
| 008 | 100413s2009 ci ||| ||eng | ||
| 035 | |9 (HR-ZaNSK)735690 | ||
| 035 | |a (HR-ZaNSK)000733072 | ||
| 040 | |a HR-ZaNSK |b hrv |c HR-ZaNSK |e ppiak | ||
| 041 | 0 | |a eng |b hrv | |
| 042 | |a croatica | ||
| 080 | |a 54 |2 MRF 1998. | ||
| 100 | 1 | |a Grabowski, Slawomir Janusz | |
| 245 | 1 | 0 | |a Covalent character of hydrogen bonds enhanced by π-electron delocalization / |c Sławomir Janusz Grabowski. |
| 300 | |b Ilustr. | ||
| 504 | |a Bibliografija: 34 jed. | ||
| 504 | |a Sažetak | ||
| 520 | 8 | |a Summary: Interactions classified as intermolecular resonance assisted hydrogen bonds (RAHBs) are analyzed here. Hence the MP2/6-311++G(d,p) calculations for dimers of formic, acetic and pyrrole-2-carboxylic acid (PCA) were performed. The similar calculations were carried out for formamide and its fluorine derivatives’ dimers as well as the tautomeric forms of the latter species. The Quantum theory of Atoms in Molecules (QTAIM) and the decomposition of the interaction energy are applied to analyze hydrogen bonds enhanced by the π-electron delocalization. It is indicated that these interactions possess the covalent character. It is expressed by the negative values of the total electron energy density at the protonacceptor bond critical point as well as by the meaningful contribution of the delocalization interaction energy | |
| 653 | 0 | |a Vodikova veza |a Rezonancija |a Kvantna teorija atoma i molekula |a Dekompozicija interakcijske energije |a π-elektronska delokalizacija |a Kovalentna veza | |
| 773 | 0 | |t Croatica chemica acta |x 0011-1643 |g 82 (2009), 1 ; str. 185-192 |w nsk.(HR-ZaNSK)000001621 | |
| 981 | |b B01/09 |p CRO | ||
| 998 | |a rado100413 |c vol2o130424 | ||
| 856 | 4 | 2 | |u http://hrcak.srce.hr/cca |y Croatica Chemica Acta |