Zobrazeno 1 - 10
of 40
pro vyhledávání: '"Myriam Segre de Giambiagi"'
Publikováno v:
Journal of Mathematical Chemistry. 38:519-532
In order to calculate CH···O interactions appearing in biologically important systems, a preliminary study is performed for smaller models. MO bond indices IXHY are calculated for dimers involving HCN, acetic acid, acetamide, glyoxal and formamide
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e893015b3529b68c6273ef31b479481c
https://doi.org/10.1007/s10910-005-6905-3
https://doi.org/10.1007/s10910-005-6905-3
Publikováno v:
Physical Chemistry Chemical Physics. 3:5059-5062
The feasibility of a model for the first step of the interaction between the antiepileptic VGB (γ-vinyl GABA) and the prosthetic group PLP (pyridoxal phosphate) is studied. In this model, CγH in VGB is oriented towards the center of the PLP ring pr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3bca0c4a5b74006ac959d5187a118591
https://doi.org/10.1039/b107895j
https://doi.org/10.1039/b107895j
Publikováno v:
Structural Chemistry. 12:113-120
Through the graphical method proposed, it is possible to create a link between an MO multicenter bond index and VB structures. The value of the index depends on the order of the atoms involved, if there are more than three. For 5-c rings, three basic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::111623c9c0ff41fe51f4ce882df0d814
https://doi.org/10.1023/a:1016692425299
https://doi.org/10.1023/a:1016692425299
Publikováno v:
Journal of Mathematical Chemistry. 28:71-81
The multicenter bond index proposed within the MO framework depends on the order of the centers for which it is calculated, outside from the 3-c case. For the 6-c case, the eventually different values are 60. A graphical approach links the MO values
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f47b9de4e9c3f9c8a7e71b78a013b3eb
https://doi.org/10.1023/a:1018844410832
https://doi.org/10.1023/a:1018844410832
Autor:
Myriam Segre de Giambiagi, Aloysio Paiva de Figueiredo, Cassia D. dos Santos Silva, Mario Giambiagi
Publikováno v:
Physical Chemistry Chemical Physics. 2:3381-3392
A MO multicenter bond index involving the σ+π electron population is proposed as a measure of aromaticity. It is related both to the energetical and to the magnetic criteria. The index is applied to linear and angular polycyclic hydrocarbons with b
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6906eae4b2816d413b81f0b043336ce7
https://doi.org/10.1039/b002009p
https://doi.org/10.1039/b002009p
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 391:141-150
In the same way that the valence of an atom issues from the definition of bond index, we show here that the three-center bond index lends itself to the definition of a bond valence. Within the charge of a bond, we show that its self-charge (i.e., the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a09a382d0f6395de702fecc721fccf99
https://doi.org/10.1016/s0166-1280(96)04815-4
https://doi.org/10.1016/s0166-1280(96)04815-4
Publikováno v:
Journal of Mathematical Chemistry. 18:121-132
As an example of a dynamical system, glycine has been calculated through the molecular mechanics approach. Of the three planar conformations studied, only one equilibrium points region could be considered as a catchment region. On the other hand, an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::208b1f7b6913361efcafe51618c2397e
https://doi.org/10.1007/bf01164653
https://doi.org/10.1007/bf01164653
Publikováno v:
Zeitschrift für Naturforschung A. 49:754-758
A definition is proposed for the number of χ electrons x involved in a three-center bond, based upon the corresponding two-center bond indices. The number of electrons is fractionary, ranging from about 1 to somewhat more than 4 in the systems consi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::16e90ab05ea164eeaee479ef102d9ca2
https://doi.org/10.1515/zna-1994-7-804
https://doi.org/10.1515/zna-1994-7-804
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 288:273-282
The hypotheses involved in an MO definition of hardness/softness, previously introduced, are discussed. Hardness of the homologous series of alcohols, aldehydes and acid derivatives of saturated hydrocarbons is calculated; it decreases monotonically
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7ba881a875ce09852f78e3b1b9c2e082
https://doi.org/10.1016/0166-1280(93)87058-l
https://doi.org/10.1016/0166-1280(93)87058-l
Publikováno v:
Zeitschrift für Naturforschung A. 56:413-415
Julg's classical formula for aromaticity is updated so as to involve bond indices. A simple CNDO/2 calculation is shown to account satisfactorily for heterocyclic typical rings and other miscellaneous systems. Results are compared with a multicente
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cf1e9df668a9e034c1691b9b1c03ba21
https://doi.org/10.1515/zna-2001-0601
https://doi.org/10.1515/zna-2001-0601