A theoretical study of the interactions between N, N-dimethylformamide and aromatic hydrocarbons

Shan, Yanyan; Ren, Xiangyang; Wang, Haijun; Dong, Weibo

doi:10.1007/s11224-007-9209-3

Cited by 14 publications

(3 citation statements)

References 21 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Apparently, neither the charge transfer of configuration a nor that of configuration b has any relation to the binding energy that increases with the introduction of chlorine. The result shows that the amount of transferred charge seems not to correlate with any interaction energy term [33,34], which means they are not the charge-transfer complexes as mentioned in the literature [16].…”

Section: Charge Transfer and Charge Populationmentioning

confidence: 72%

Self-assembly of DMF with chloromethane and their structures: a theoretical study

Diao

Wang

2008

Struct Chem

Self Cite

View full text Add to dashboard Cite

The stability of hydrogen-bonded complexes, DMF-H n CCl 4-n (n = 1-3), has been investigated by several theoretical methods including the MP2 level of ab initio theory at various basis sets from 6-31?G* to 6-311??G**. Two stable configurations (respectively a and b) were obtained for each complex with no imaginary frequencies. The minimum energy structure of these complexes has also been analyzed by means of the atoms in molecule theory at MP2/6-311??G** level. It is found that C-HÁÁÁO hydrogen bonding exists in these systems and that the intensity of HB interaction gradually increases with successive chlorination. Computed results indicate that these complexes automatically assemble into different stable configurations. For the complexes under consideration, their stabilities can be mainly ascribed to the intermolecular HB interaction. The present work is helpful to clearly understand the interaction mechanism of these complexes in theory.

show abstract

Section: Charge Transfer and Charge Populationmentioning

confidence: 72%

Self-assembly of DMF with chloromethane and their structures: a theoretical study

Diao

Wang

2008

Struct Chem

Self Cite

View full text Add to dashboard Cite

show abstract

“…In the next article, by Shan et al [340], theoretical calculations were used to predict the geometries of N,Ndimethylformamide (DMF) dimer and DMF-aromatic hydrocarbons interaction systems. It is concluded that the hydrogen bonding interaction plays an important role in the DMF dimer and the DMF-aromatic hydrocarbon complexes.…”

Section: Issuementioning

confidence: 99%

Interplay of thermochemistry and Structural Chemistry, the journal (volume 18, 2007) and the discipline

Ponikvar

Liebman

2008

Struct Chem

View full text Add to dashboard Cite

In this study, we relate the contents of the journal Structural Chemistry for the calendar year 2007 and thermochemistry. The year's articles were briefly summarized and a thermochemical comment written to supplement them. Frequently questions were asked and future research was suggested.Keywords Structural Chemistry Á Thermochemistry Á Thermodynamics Á Enthalpy of formation Á Enthalpy of phase change Á Enthalpy of reaction As practiced disciplines, structural chemistry and thermochemistry are very often unrelated. In this study, these disciplines are linked as relations are explicitly made using the contents of the journal Structural Chemistry (Vol. 18) for the calendar year 2007 as a scaffold for our analysis, for our selected articles in the discipline of structural chemistry. These studies have been reviewed by us, where we give them a thermochemical flavor. While this commentary is most generally written in terms of brief summaries of literature papers involving enthalpies of formation and/or reaction, not uncommonly we raise questions and even suggest possible future research. We are not, however, going to give a thermochemical slant on book reviews, honorary dedications, and obituaries although these works will be cited in our text.As such, this article is a sequel to our earlier related reviews of Structural Chemistry for the calendar years 2000 through 2004 [1-5]. Reviews for 2005 and 2006 are currently being prepared. Issue 1In the first article in the first issue of Structural Chemistry for 2007, Hargittai [6] asserted that while research is currently usually carried out in big groups, the most important ideas, observations and discoveries still belong to individuals who have to bring down dogmas or open entirely new areas in science. This may bring solace to the thermochemical community in which research groups are generally small, and the number of new practitioners sadly few.In the past decade, the crystal engineering of multidimensional arrays and networks containing metal ions has achieved considerable progress because of the increased interest in the potential utility of these compounds as zeolite-like materials [7-11], catalysts [12], or magnetic materials [13][14][15]. The thermochemistry of these species is complicated by their inherent complexity: however, estimation approaches of their key thermochemical quantities are increasingly reliable [16]. In the second article of this issue, by Wang et al. [17], the versatility of malonate dianion as a ligand for the construction of extended networks with different topologies dependent on the coordination geometry of the metal ion was discussed. The synthesis and structure of a novel malonate-bridged copper(II) compound in which copper(II) ions have two different coordination environments in a novel three-dimensional (3D) network was described. Metal malonates have been studied from a

show abstract

“…Qingyu Ge et al [15] have investigated the hydrogen-bonding interaction of DMF-chloromethane binary system with density functional (DFT) method at 6-311++G** basis set level. The complex formed between DMF and aromatic hydrocarbon (C 6 H 6 , C 6 H 5 CH 3 , C 6 H 5 CN) was also investigated with ab initio method at MP2/6-31G* level, which revealed that the hydrogenbonding interaction plays an important role in these systems [16].…”

Section: Introductionmentioning

confidence: 99%

A theoretical study of the interactions between N,N-dimethylformamide and xylenes

et al. 2008

Self Cite

View full text Add to dashboard Cite

The ab initio and density functional (DFT) methods were performed on binary systems of N,N-dimethylformamide (DMF) with xylenes (o-, or m-, or p-xylene), and seven stable configurations were obtained with no imaginary frequencies. To obtain the interaction energies of these complexes, single-point energy calculations with basis set superposition error (BSSE) correction were carried out at B3LYP/6-31G* and MP2/6-31G* levels. The structures, Chelpg (charges from electrostatic potentials using a gridbased method) charge distribution and bond characteristics of the mentioned complexes were calculated. The results indicated the presence of double C-HÁÁÁO hydrogen bonds between DMF and xylenes in these complexes and the interaction energies of hydrogen bonding between DMF and xylene systems decreased in the following sequence: DMFo-xylene: a1 [ DMF-m-xylene: b1 [ DMF-p-xylene: c1.

show abstract

A theoretical study of the interactions between N, N-dimethylformamide and aromatic hydrocarbons

Cited by 14 publications

References 21 publications

Self-assembly of DMF with chloromethane and their structures: a theoretical study

Self-assembly of DMF with chloromethane and their structures: a theoretical study

Interplay of thermochemistry and Structural Chemistry, the journal (volume 18, 2007) and the discipline

A theoretical study of the interactions between N,N-dimethylformamide and xylenes

Contact Info

Product

Resources

About