| dc.contributor.author | ROZAS, ISABEL | |
| dc.date.accessioned | 2013-11-04T12:44:44Z | |
| dc.date.available | 2013-11-04T12:44:44Z | |
| dc.date.issued | 2011 | |
| dc.date.submitted | 2011 | en |
| dc.identifier.citation | F. Blanco, I. Rozas, I. Alkorta, J. Elguero, A theoretical study of the interactions of NF3 with neutral ambidentate electron donor and acceptor molecule, Phys. Chem. Chem. Phys., 13, 2011, 674 - 683 | en |
| dc.identifier.other | Y | |
| dc.description | PUBLISHED | en |
| dc.description.abstract | A theoretical study of the complexes (dimers and trimers) formed between nitrogen trifluoride
(NF
3
) and the ambidentate electron donor/acceptor systems HF, FCl, HCN, and HNC has been
carried out using DFT [M05-2x/6-311
+
+G(d,p)] and
ab initio
methods [(MP2/6-311
+
+G(d,p) and
MP2/aug-cc-pVTZ)]. Due to its structure, the NF
3
molecule can interact with both electron
acceptors and electron donors through its N and F atoms. Thus, five minimum energy structures
have been located for the dimers and four minima structures have been studied for the trimer
complexes. New
s
-hole bonding complexes have been located. | en |
| dc.description.sponsorship | This work was supported by the Ministerio de Ciencia e Innovacio ?n (Project No. CTQ2009-13129-C02-02) and Comunidad Auto
?noma de Madrid (Project MADRISOLAR,
ref. S-0505/PPQ/0225 and MADRISOLAR2, ref. S2009/
PPQ-1533). Thanks are given to the CTI (CSIC) for allocation
of computer time | en |
| dc.format.extent | 674 | en |
| dc.format.extent | 683 | en |
| dc.language.iso | en | en |
| dc.relation.ispartofseries | Phys. Chem. Chem. Phys.; | |
| dc.relation.ispartofseries | 13; | |
| dc.rights | Y | en |
| dc.subject.other | Pure & Applied Mathematics | |
| dc.title | A theoretical study of the interactions of NF3 with neutral ambidentate electron donor and acceptor molecule | en |
| dc.type | Journal Article | en |
| dc.type.supercollection | scholarly_publications | en |
| dc.type.supercollection | refereed_publications | en |
| dc.identifier.peoplefinderurl | http://people.tcd.ie/rozasi | |
| dc.identifier.rssinternalid | 71871 | |
| dc.rights.ecaccessrights | OpenAccess | |
| dc.identifier.uri | http://hdl.handle.net/2262/67556 | |
