Effect of methyl group on the cooperativity between cation–π interaction and NH···O hydrogen bonding

Li, Wenzuo; Cheng, Jianbo; Gong, Baoan; Sun, Jiang

doi:10.1016/j.theochem.2008.07.031

Cited by 23 publications

(11 citation statements)

References 28 publications

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“…, in several other studies it is calculated using the eq. ; in which the term

{S E}_{(A C, T)}

is not considered

E_{c o o p} = {S E}_{A B C} - {S E}_{A B} - {S E}_{B C}

…”

Section: Introductionmentioning

confidence: 99%

New equation for calculating total interaction energy in one noncyclic ABC triad and new insights into cooperativity of noncovalent bonds

Salehzadeh

Maleki

2016

J Comput Chem

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In this work, a new equation consist of A⋅⋅⋅B, B⋅⋅⋅C, A⋅⋅⋅BC, and AB⋅⋅⋅C interactions is proposed for calculating the total interaction energy of noncyclic ABC triads. New equations are also proposed for calculating the changes in values of A⋅⋅⋅B and B⋅⋅⋅C interactions on the formation of triad from the corresponding dyads. The advantages of equations proposed here in comparison with many-body interaction energy approach are discussed. All proposed equations were tested in F MLi⋅⋅⋅NCH⋅⋅⋅HLH and F MLi⋅⋅⋅HLH⋅⋅⋅HCN (M = C, Si; L = Be, Mg) as well as H N⋅⋅⋅XY⋅⋅⋅HF (X, Y = F, Cl, Br) noncyclic A⋅⋅⋅B⋅⋅⋅C triads. The data show that the total cooperativity of triad correlates well with the sum of the changes in values of A⋅⋅⋅B and B⋅⋅⋅C interactions calculated through new equations proposed here. © 2016 Wiley Periodicals, Inc.

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“…, in several other studies it is calculated using the eq. ; in which the term

{S E}_{(A C, T)}

is not considered

E_{c o o p} = {S E}_{A B C} - {S E}_{A B} - {S E}_{B C}

…”

Section: Introductionmentioning

confidence: 99%

New equation for calculating total interaction energy in one noncyclic ABC triad and new insights into cooperativity of noncovalent bonds

Salehzadeh

Maleki

2016

J Comput Chem

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“…For example, it can influence the selection of weak bonding sites in the acetylene‐polyyne interaction 36 and also weaken the hydration of thymine 37. Much attention has been paid to the role of methyl group in the intermolecular interactions 24, 38–40. It is shown that the methyl group in the electron donor is electron‐donating and that in the proton donor is electron‐withdrawing.…”

Section: Resultsmentioning

confidence: 99%

Comparative study of XO···ClF and XS···ClF (X = H, CH₃, and F) halogen‐bonded complexes

Jing

Liu

et al. 2010

Int J of Quantum Chemistry

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Quantum chemical calculations have been performed to study the single-electron halogen bonds in HOÁÁÁClF and HSÁÁÁClF complexes. The calculation methods have a larger effect on the SÁÁÁCl halogen bond than on the OÁÁÁCl one. The interaction strength in HOÁÁÁClF complex is stronger than that in HSÁÁÁClF one, but the presence of methyl group in the halogen acceptor makes the sequence reverse. The methyl group has a greater effect on the SÁÁÁCl halogen bond than on the OÁÁÁCl one. The charge analyses indicate that the methyl group is electron-donating and the electrondonating role in the H 3 CSAClF complex is larger than in the H 3 COAClF one.

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“…Estas interações são mais fracas do que as ligações intramoleculares (interações entre átomos em uma mesma molécula que podem ser iônica, covalente ou metálica). As interações intermoleculares incluem interações eletrostáticas fortes (entre íons ou entre íons dipolo), forças de Van der Waals e dentre estas as forças de dispersão (forças de London), ligações de hidrogênio, interações hidrofóbicas e outras interações envolvendo sistemas π deslocalizados ou anéis aromáticos 9,22 .…”

Section: Validação Análise Do Modelo E Depósito No Banco De Dados Crunclassified

“…Então, neste modelo mais realístico de deslocamento térmico, um único parâmetro térmico isotrópico B j é substituído por seis parâmetros térmicos anisotrópicos U ij , três deles definindo a forma da representação elipsoidal do átomo j e três especificando sua orientação. Neste caso, a expressão para o fator de temperatura anisotrópico T j,θ será dada por: , (22) A função de densidade eletrônica ρ(xyz) varia periodicamente de uma cela unitária a outra através do cristal, como consequência do ordenamento periódico dos átomos no estado cristalino. Devido a esta periodicidade, ρ(xyz) pode ser descrita por uma série de Fourier tridimensional.…”

Section: Introductionunclassified

Aplicações Tecnológicas da Metodologia Cristalográfica

et al. 2010

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Com o intuito de se conhecer a estrutura molecular e cristalina dos compostos químicos para posteriores análises físico-químicas e estudos de aplicação, lança-se mão da cristalografia como metodologia científica, que permite conhecer a estrutura de qualquer composto químico cristalino sem nenhuma informação a priori. Esta metodologia está baseada em conceitos como difração de raios X por materiais cristalinos, simetria, lei de Bragg e transformada de Fourier. O presente trabalho tem como finalidade apresentar as principais etapas do trabalho cristalográfico, desde a coleta de dados em monocristais, solução e refinamento da estrutura até as etapas de análise e validação do modelo cristalográfico obtido e posterior depósito no banco de dados apropriados. Palavras-chave: estrutura molecular, difração de raios X, interações intermoleculares.In order to know the molecular and crystalline structure of chemical compounds for further physical-chemical analysis and application studies, launches hand of crystallography as a scientific methodology that allows knowing the structure of any crystalline chemical compound without any a priori information. This methodology is based on concepts such as X-ray diffraction by crystalline materials, symmetry, Bragg's law and Fourier transform. This work aims to present the main steps of crystallographic methodology, since the data collection from a single crystal, solution and refinement of structures until the steps of analysis and validation of crystallographic model, and deposit in appropriate crystallographic database.

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Effect of methyl group on the cooperativity between cation–π interaction and NH···O hydrogen bonding

Cited by 23 publications

References 28 publications

New equation for calculating total interaction energy in one noncyclic ABC triad and new insights into cooperativity of noncovalent bonds

New equation for calculating total interaction energy in one noncyclic ABC triad and new insights into cooperativity of noncovalent bonds

Comparative study of XO···ClF and XS···ClF (X = H, CH₃, and F) halogen‐bonded complexes

Aplicações Tecnológicas da Metodologia Cristalográfica

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Effect of methyl group on the cooperativity between cation–π interaction and NH···O hydrogen bonding

Cited by 23 publications

References 28 publications

New equation for calculating total interaction energy in one noncyclic ABC triad and new insights into cooperativity of noncovalent bonds

New equation for calculating total interaction energy in one noncyclic ABC triad and new insights into cooperativity of noncovalent bonds

Comparative study of XO···ClF and XS···ClF (X = H, CH3, and F) halogen‐bonded complexes

Aplicações Tecnológicas da Metodologia Cristalográfica

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Comparative study of XO···ClF and XS···ClF (X = H, CH₃, and F) halogen‐bonded complexes