Results 71 to 80 of about 1,373 (200)
Molecular descriptors of benzenoid systems
Química NovaMolecular descriptors are being widely used in QSAR/QSPR studies in chemistry and drug designing as well as modeling of compounds. Different topological descriptors have been formulated to investigate the physio chemical properties and chemical ...
Nazeran Idrees +4 more
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Iterative estimation of total p-electron energy [PDF]
Journal of the Serbian Chemical Society, 2005 : In this work, the lower and upper bounds for total p-electron energy (E) was studied. Amethod is presented, by means of which, starting with a lower bound EL and an upper bound EU for E, a sequence of auxiliary quantities E0, E1, E2, … is computed ...
LEMI TÜRKER, IVAN GUTMAN
doaj
Wiener numbers of pericondensed benzenoid hydrocarbons
, 2017 Using a recently developed technique for the calculation of the Wiener number (W) of benzenoid systems, we determine explicit expressions for W for several homologous series of pericondensed benzenoid hydrocarbons. An elementary proof for the correctness
Rajapakse, Amal +2 more
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Approximating the total π-electron energy of benzenoid hydrocarbons: Some new estimates of (n,m)-type [PDF]
, 1993 833-836Three novel lower bounds for the total π-electron energy of benzenoid hydrocarbons have been obtained. These bounds are of (n,m)-type, i.e., they are functions of only the number of carbon atoms (n) and the number of carbon-carbon bonds (m).
Turker, Lemi, Gutman, Ivan
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, 1993 Three novel lower bounds for the total pi-electron energy of benzenoid hydrocarbons have been obtained. These bounds are of (n,m)-type, i.e., they are functions of only the number of carbon atoms (n) and the number of carbon-carbon bonds (m). Two of them
GUTMAN, I, Türker, Burhan Lemi
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Topological Ring-Currents in Condensed Benzenoid Hydrocarbons
, 2008 Topological ring-currents are defined as being pi-electron ring-current intensities in condensed, benzenoid hydrocarbons that (i) are calculated by the simplest Hückel-London-Pople- McWeeny method, (ii) are based on a molecular geometry of regular ...
R. B. Mallion, Mallion, R. B.
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Magnetically Induced Current Density in Nonplanar Fully Benzenoid Hydrocarbons
, 2019 In our recent paper, the effects of molecular planarity on the local aromaticity in several series of increasingly planar fully benzenoid hydrocarbons were examined.
Marija Antić (1705969) +7 more
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, 2001 The linearly independent and minimal conjugated (LM-conjugated) circuits of benzenoid hydrocarbons play the central role in the conjugated circuit model.
郭晓峰, Randic, M., Guo, X. F.
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Chemical applicability and computation of K-Banhatti indices for benzenoid hydrocarbons and triazine-based covalent organic frameworks. [PDF]
Sci Rep, 2023 Shanmukha MC +5 more
europepmc +1 more source
Determination of bond phase in HOMO/LUMO of fully-benzenoid hydrocarbons
, 2002 1551-1553Classical valence theory suggests the existence of 'quasi-single' bonds in a class of benzenoid hydrocarbons, called fully-benzenoid hydrocarbons such a bond connects one aromatic sextet with another.
Morikawa, Tetsuo +2 more
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