Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants
A theoretical study of FCCF:(HF). n complexes, with n= 1 and 2, has been carried out by means of ab initio computational methods. Two types of complexes are formed: those with FH. ...π interactions and those with FH. ...FC hydrogen bonds. The indirect spin-spin coupling constants have been calculate...
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| Formato: | Capítulo de libro |
| Lenguaje: | Inglés |
| Publicado: |
2012
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| Acceso en línea: | Registro en Scopus DOI Handle Registro en la Biblioteca Digital |
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| LEADER | 16508caa a22011297a 4500 | ||
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| 001 | PAPER-23340 | ||
| 003 | AR-BaUEN | ||
| 005 | 20241128131725.0 | ||
| 008 | 190411s2012 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-84867142526 | |
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a Provasi, P.F. | |
| 245 | 1 | 0 | |a Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants |
| 260 | |c 2012 | ||
| 270 | 1 | 0 | |m Provasi, P.F.; Department of Physics, University of Northeastern, Av. Libertad 5500, W 3404 AAS Corrientes, Argentina; email: patricio@unne.edu.ar |
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| 506 | |2 openaire |e Política editorial | ||
| 520 | 3 | |a A theoretical study of FCCF:(HF). n complexes, with n= 1 and 2, has been carried out by means of ab initio computational methods. Two types of complexes are formed: those with FH. ...π interactions and those with FH. ...FC hydrogen bonds. The indirect spin-spin coupling constants have been calculated at the CCSD/aug-cc-pVTZ-. J computational level. Special attention has been paid to the dependence of the different intramolecular coupling constants in FCCF on the distance between the coupled nuclei and the presence or absence of the hydrogen fluoride molecule. The sensitivity shown by these coupling constants to the presence of hydrogen fluoride is quite notorious. © 2012 Elsevier B.V. |l eng | |
| 536 | |a Detalles de la financiación: Secretaría de Ciencia y Técnica, Universidad de Buenos Aires, W197 | ||
| 536 | |a Detalles de la financiación: Masonic Cancer Center, University of Minnesota, PIP0399 | ||
| 536 | |a Detalles de la financiación: Agencia Nacional de Promoción Científica y Tecnológica, PICTO-UNNE-227 BID 1728/OC-AR | ||
| 536 | |a Detalles de la financiación: 272-08-0486 | ||
| 536 | |a Detalles de la financiación: Consejo Nacional de Investigaciones Científicas y Técnicas | ||
| 536 | |a Detalles de la financiación: IA and JE thanks the Ministerio de Ciencia e Innovación (CTQ2009-13129-C02-02) and Comunidad Autónoma de Madrid (Project MADRISOLAR2, ref. S2009/PPQ-1533) for financial support. PFP acknowledge financial support from CONICET, ANPCyT and UNNE (PICTO-UNNE-227 BID 1728/OC-AR) and MCC acknowledge financial support from CONICET(PIP0399), UBACYT(W197). SPAS thanks the Danish Center for Scientific Computing (DCSC) and the Danish Natural Science Research Council/The Danish Councils for Independent Research (Grant Number 272-08-0486) for financial support. | ||
| 593 | |a Department of Physics, University of Northeastern, Av. Libertad 5500, W 3404 AAS Corrientes, Argentina | ||
| 593 | |a Department of Physics, Universidad de Buenos Aires, IFIBA, Ciudad Universitaria, Capital, Argentina | ||
| 593 | |a Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø, Denmark | ||
| 593 | |a Instituto de Química Médica (C.S.I.C.), Juan de la Cierva, 3, 28006 Madrid, Spain | ||
| 690 | 1 | 0 | |a CCSD |
| 690 | 1 | 0 | |a HYDROGEN BOND |
| 690 | 1 | 0 | |a INDIRECT NUCLEAR SPIN-SPIN COUPLING CONSTANTS |
| 690 | 1 | 0 | |a NMR |
| 700 | 1 | |a Caputo, María Cristina | |
| 700 | 1 | |a Sauer, S.P.A. | |
| 700 | 1 | |a Alkorta, I. | |
| 700 | 1 | |a Elguero, J. | |
| 773 | 0 | |d 2012 |g v. 998 |h pp. 98-105 |p Comput. Theor. Chem. |x 2210271X |t Computational and Theoretical Chemistry | |
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