The role of ionic structures in the response of a non-polar molecule to an electric field

Karafiloglou, Padeleimon; Papanikolaou, Panagiotis

doi:10.1016/j.chemphys.2007.10.016

Cited by 10 publications

(6 citation statements)

References 95 publications

(27 reference statements)

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“…C

_{1}^{+}

C

_{2}^{−}

C

_{3}^{+}

C

_{4}^{−}

for the α‐attack, where + implies an increased population. A growing importance of analogous charge‐alternant ionic structures has been revealed recently 38, when studying the responce of cis‐butadiene to an electric field of a longitudinal direction. The antisymmetric switch of bond order F A is directed from the reacting C 1 C 2 bond to the remaining one (C 3 C 4 ) in accordance with the expectation.…”

Section: Illustration Of the Results By Consideration Of Specific mentioning

confidence: 99%

Thrombocytosis as a prognostic factor for survival in patients with metastatic renal cell carcinoma

Suppiah

Shaheen

Elson

et al. 2006

Cancer

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Objectives: To describe long‐term food availability and prices from 1961 to 2007 and body mass index (BMI) trends from 1980 to 2010 in Samoa, and to contextualize these trends within political, economic, cultural, behavioral, and climatic influences. Methods: National level data on food availability and pricing were obtained from the open access database FAO (http://faostat.fao.org). Data for Samoa were collected from annual food balance sheets available for the period 1961–2007. Mean BMI for Samoan men and women aged 35–44 years of age is reported from four different time periods, 1979–1982, 1991, 2003, and 2010. Results: Total energy availability increased substantially, by 47%, with more than 900 extra calories available per capita per day in 2007 than in 1961. Many of these extra calories are supplied by dietary fat, the availability of which rose by a proportionally greater amount, 73%. Availability of both meat and vegetable oils rose substantially. Poultry meat increased the most proportionally, from 10 to 117 kcal per capita per day. Coconut products, fruits, and starchy root crops—all locally grown—showed little to no increase over this time. As import prices for poultry and mutton increased their availability decreased, but the availability of vegetable oils rose despite a rise in their price. Mean BMI for men and women aged 35–44 years rose 18% rise from 1980 to 2010. Conclusions: These long‐term trends in food availability and prices, and the temporal pattern of BMI provide national level data for understanding the process of the nutritional transition in Samoa. Further work on consumer food prices, diet, food security, and health is needed to further contextualize the transformation of the local food system in Samoa. Samoa. Am. J. Hum. Biol., 2012. © 2012 Wiley Periodicals, Inc.

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“…C

_{1}^{+}

C

_{2}^{−}

C

_{3}^{+}

C

_{4}^{−}

Section: Illustration Of the Results By Consideration Of Specific mentioning

confidence: 99%

Thrombocytosis as a prognostic factor for survival in patients with metastatic renal cell carcinoma

Suppiah

Shaheen

Elson

et al. 2006

Cancer

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“…A growing importance of analogous chargealternant ionic structures has been revealed recently [38], when studying the responce of cis-butadiene to an electric field of a longitudinal direction. The antisymmetric switch of bond order F A is directed from the reacting C 1 -C 2 bond to the remaining one (C 3 -C 4 ) in accordance with the expectation.…”

Section: Reorganization Of Bonding Within Cbo Matricesmentioning

confidence: 99%

Terms representing the reorganization of bonding within charge‐bond order matrices of reacting molecules

Gineitytė

2009

Int J of Quantum Chemistry

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ABSTRACT:The usual way of obtaining charge-bond order (CBO) matrices of molecules by summing up the MO LCAO coefficients over occupied molecular orbitals (MOs) is extended to derive terms representing the reorganization of bonding in reacting systems. The CBO matrix of a certain molecule (reactant) under influence of another one (reagent) is expressed in the form of power series with respect to intermolecular interaction. Terms of this series responsible for the internal reorganization of bonding in the reactant are also shown to be representable by sums of MO LCAO coefficients of the relevant isolated compound. As opposed to the case of a single molecule, the new sums embrace all MOs of the reactant and their pairs. This result is conditioned by the fact that the actual occupation numbers of MOs differ from either two or zero in the bimolecular system because of the intermolecular charge transfer, and bond orders arise between pairs of MOs in addition. Partial increments to the final reorganization of bonding related to individual MOs and to their pairs are then studied separately. These increments may be classified on the basis of criteria applied to MOs they originate from. In particular, symmetric and antisymmetric increments are distinguished with respect to any symmetry operation of the isolated reactant lost under influence of an approaching reagent. Increments of the same symmetry are subsequently collected into separate groups representable by specific graphical schemes. Consequently, the final pattern of charge and bond order redistribution in the reactant under influence of an approaching reagent follows from superposition of a few principal schemes. The results are illustrated by consideration of specific examples, in particular of addition of electrophile to the butadiene molecule.

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“…Weinhold et al reported quite different method, called natural resonance theory (NRT) based on natural bond orbital (NBO) analysis. [3] Karafiloglou et al are working vigorously to address this problem [4][5][6][7] and other several methods have been developed including works by Shaik et al [8], CASVB by Robb et al [9] and the method based on CASSCF-type wave function by Hirao and coworkers [10]. MOVB by Mo and Gao is one of direct realizations that fit the present purpose [11][12][13][14].…”

Section: Introductionmentioning

confidence: 99%

A resonance theory consistent with Mulliken-population concept

Ikeda

Nakao

Sato

et al. 2011

Chemical Physics Letters

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The role of ionic structures in the response of a non-polar molecule to an electric field

Cited by 10 publications

References 95 publications

Thrombocytosis as a prognostic factor for survival in patients with metastatic renal cell carcinoma

Thrombocytosis as a prognostic factor for survival in patients with metastatic renal cell carcinoma

Terms representing the reorganization of bonding within charge‐bond order matrices of reacting molecules

A resonance theory consistent with Mulliken-population concept

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