Zobrazeno 1 - 10
of 254
pro vyhledávání: '"Radenković Slavko"'
Publikováno v:
Kragujevac Journal of Science, Vol 2023, Iss 45, Pp 29-40 (2023)
The electronic structure and aromaticity of the [12]infinitene molecule (1) and its formation via the Mallory reaction were studied using density functional theory (DFT). The examined reaction is based on a stepwise cyclization process. The nucleus-i
Externí odkaz:
https://doaj.org/article/3d15ffdb26984bf5945f46a972f87206
Publikováno v:
Journal of the Serbian Chemical Society, Vol 87, Iss 12, Pp 1439-1446 (2022)
The famous aromaticity index NICS (nucleus independent chemical shift) was introduced 25 years ago. The authors use this anniversary for a short and to some degree personal retrospective.
Externí odkaz:
https://doaj.org/article/88062cec25da494bb73717d46c1c1bd0
Publikováno v:
Journal of the Serbian Chemical Society, Vol 78, Iss 10, Pp 1539-1546 (2013)
The Clar aromatic sextet theory predicts that the intensity of cyclic conjugation in chevron-type benzenoid hydrocarbons monotonically decreases along the central chain. This regularity has been tested by means of several independent theoretical m
Externí odkaz:
https://doaj.org/article/bd8bddb0686d44999a2ef627ed7f13d7
Autor:
Radenković Slavko, Gutman Ivan
Publikováno v:
Journal of the Serbian Chemical Society, Vol 74, Iss 2, Pp 155-158 (2009)
The commonly accepted opinion that the thermodynamic stability of isomeric benzenoid hydrocarbons (assessed by their total π-electron energy and various resonance energies) increases with increasing number of Kekulé structures is shown to be violat
Externí odkaz:
https://doaj.org/article/29c118f167524de9860ab6e3a434c307
Publikováno v:
Journal of the Serbian Chemical Society, Vol 73, Iss 10, Pp 989-995 (2008)
The applicability of the Hall rule (linear relation between the total π-electron energy and the number of Kekulé structures) was investigated in the case of fluoranthene-type benzenoid hydrocarbons. It was found that the originnal Hall rule is not
Externí odkaz:
https://doaj.org/article/3e9c8df9f227451d847f4d7cc33d7d9e
Publikováno v:
Journal of the Serbian Chemical Society, Vol 72, Iss 7, Pp 665-671 (2007)
The Zhang-Zhang polynomial ζ(x) is a recently conceived tool in the mathematical apparatus of theoretical chemistry. It combines (in a quantitative manner) the Kekulé- and Clar-structure-based features of benzenoid molecules. It is shown that the t
Externí odkaz:
https://doaj.org/article/5fa35eb17e404f09a2524646a3362dfc
Publikováno v:
Journal of the Serbian Chemical Society, Vol 72, Iss 12, Pp 1321-1327 (2007)
The Estrada index EE is a recently proposed molecular structure-descriptor, used in the modeling of certain features of the 3D structure of organic molecules, in particular of the degree of folding of proteins and other long-chain biopolymers. The Es
Externí odkaz:
https://doaj.org/article/40db978412a64bdcaf3287edf0f6e4e8
Autor:
Radenković Slavko, Gutman Ivan
Publikováno v:
Journal of the Serbian Chemical Society, Vol 72, Iss 12, Pp 1343-1350 (2007)
The Laplacian energy LE is a newly introduced molecular-graph-based analog of the total π-electron energy E. It is shown that LE and E have a similar structure-dependency only when molecules of different sizes are compared, when a good linear correl
Externí odkaz:
https://doaj.org/article/d2e5a714645f4c7c891291b8b72e11de
Autor:
Gutman Ivan, Radenković Slavko
Publikováno v:
Journal of the Serbian Chemical Society, Vol 71, Iss 10, Pp 1039-1047 (2006)
The dependence of the Dewar resonance energy (DRE) on the Kekulé structure count (K) was found to be significantly different from that earlier anticipated. Within classes of benzenoid isomers, the DRE increases either as Kλ for λ ≈ 0.3 or as (ln
Externí odkaz:
https://doaj.org/article/7eadc65d1b824b62b88fbcacd242b235
The VB-QMC method is presented in this chapter. It consists of using in quantum Monte Carlo (QMC) approaches with a wave function expressed as a usually short expansion of classical Valence-Bond (VB) structures supplemented by a Jastrow factor to acc
Externí odkaz:
http://arxiv.org/abs/2207.14715
