Zobrazeno 1 - 10
of 12
pro vyhledávání: '"O. E. Taurian"'
Publikováno v:
Journal of chemical theory and computation. 3(4)
The well-known N lone-pair orientation effect on (1)JCC spin-spin coupling constants (SSCCs) in oximes and their derivatives was used to study how negative hyperconjugative interactions of type LP1(O) → σ*CC depend on ortho interactions involving
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9c5d397e763c33bd8ed1cb8c14726f74
https://pubmed.ncbi.nlm.nih.gov/26633202
https://pubmed.ncbi.nlm.nih.gov/26633202
Autor:
Juan Carlos Cesco, Graciela Olga Giubergia, Ana Rosso, O. E. Taurian, F. S. Ortiz, Jorge E. Pérez, Claudia C. Denner
Publikováno v:
International Journal of Quantum Chemistry. 102:1056-1060
A new approach for evaluating the four-center bielectronic integrals (12|34), involving 1s Slater-type orbitals, is presented. The method uses the multiplication theorem for Bessel functions. The bielectronic integral is expressed in terms of a finit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::51cf6c92194b94714f005bc43c6fb306
https://doi.org/10.1002/qua.20399
https://doi.org/10.1002/qua.20399
Autor:
Jorge E. Pérez, O. E. Taurian, Ana Rosso, F. S. Ortiz, Claudia C. Denner, Graciela Olga Giubergia, Juan Carlos Cesco
Publikováno v:
International Journal of Quantum Chemistry. 99:70-79
This article presents a variation of the integral transform method to evaluate multicenter bielectronic integrals (12|34), with 1s Slater-type orbitals. It is proved that it is possible to define, out of the expression of (12|34) given by the integra
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3512e8cdd4401ac19ff03a7d5669594a
https://doi.org/10.1002/qua.20121
https://doi.org/10.1002/qua.20121
Autor:
Juan E. Peralta, Daniel Zaccari, Angel L. Esteban, Veronica Barone, Ernesto Díez, O. E. Taurian, Rubén H. Contreras
Publikováno v:
International Journal of Molecular Sciences, Vol 4, Iss 3, Pp 93-106 (2003)
International Journal of Molecular Sciences
Volume 4
Issue 3
Pages 93-106
International Journal of Molecular Sciences
Volume 4
Issue 3
Pages 93-106
The known solvent dependence of 1J(Cc,Hf) and 2J(C1,Hf) couplings in acetaldehyde is studied from a theoretical viewpoint based on the density functional theory approach where the dielectric solvent effect is taken into account with the polarizable c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4a5213015869e79c2c125fe81ccb1be4
http://www.mdpi.com/1422-0067/4/3/93/
http://www.mdpi.com/1422-0067/4/3/93/
Autor:
O. E. Taurian, Juan E. Peralta, Rubén H. Contreras, Veronica Barone, Daniel Zaccari, James P. Snyder
Publikováno v:
Molecular Physics. 100:705-715
The electronic origin of the influence of the anomeric effect (negative hyperconjugative interaction, NHI) on the Fermi contact (FC) term of 1 J(C, H) couplings has been studied from a theoretical point of view at the DFT-B3LYP level. The HN=CH2, mol
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0fda20f24e47ca4d08979889ccf9cf28
https://doi.org/10.1080/00268970110091862
https://doi.org/10.1080/00268970110091862
Publikováno v:
Journal of Molecular Structure. 556:263-273
In this work, several features of the polar bond–polarizable bond interaction are studied using an experimental and theoretical methodology. The NMR 13C chemical shifts for 1-CN,2-OCH3-naphthalene, 1-CHO,2-OCH3-naphthalene and 5-Cl,6-OCH3,8-NH2-qui
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::06df5923332269b7fa452d764ed83d71
https://doi.org/10.1016/s0022-2860(00)00642-6
https://doi.org/10.1016/s0022-2860(00)00642-6
Autor:
Claudia C. Denner, Ana Rosso, Graciela Olga Giubergia, Juan Carlos Cesco, F. S. Ortiz, O. E. Taurian, Rubén H. Contreras, Jorge E. Pérez
Publikováno v:
Journal of Computational Chemistry. 20:604-609
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e0e662d66ae37dd2ab2e184c3efd6e33
https://doi.org/10.1002/(sici)1096-987x(19990430)20:6<604::aid-jcc6>3.0.co
https://doi.org/10.1002/(sici)1096-987x(19990430)20:6<604::aid-jcc6>3.0.co
Autor:
Claudia C. Denner, Ahmed Bouferguene, O. E. Taurian, Ana Rosso, Jorge E. Pérez, Juan Carlos Cesco, C.J. Alturria Lanzardo, F. S. Ortiz
This work introduces molecular basis sets considering only 1s Slater orbitals and 1s Gaussian orbitals. The main purpose is the construction of a stable atomic model, to be useful for carrying out molecular calculations; among many possibilities, a t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0d9c8533c2af810e7aff20101f1d867b
https://doi.org/10.1016/b978-0-12-411544-6.00003-0
https://doi.org/10.1016/b978-0-12-411544-6.00003-0
Publikováno v:
The Journal of Chemical Physics. 86:5053-5059
The deformation electron density of KH(HCOO)2 has been studied from quantum mechanical ab initio MO‐LCAO‐SCF calculations and compared with X–N maps obtained at 120 K. The two formate groups are connected with a short noncentered hydrogen bond
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4ef195f7a6a79c55a838aee681de1b0f
https://doi.org/10.1063/1.452682
https://doi.org/10.1063/1.452682
Publikováno v:
International Journal of Quantum Chemistry. 26:121-130
In order to be useful for ionic crystals cluster calculations must be modified so as to simulate the crystal potential in a reasonable way. Two aspects of such calculations—the normalization of the orbitals and the construction of the coulomb poten
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f5ae682d3ff46817eeb913eb7e659a34
https://doi.org/10.1002/qua.560260815
https://doi.org/10.1002/qua.560260815