Cooperativity between the halogen bonding and halogen–hydride bonding in NCX⋯NCX⋯HMgY complexes (X=F, Cl, Br; Y=H, F, Cl, Br, CH3, Li)

Vatanparast, Morteza

doi:10.1016/j.comptc.2014.09.018

Cited by 10 publications

(8 citation statements)

References 63 publications

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“…Compared with previous paper, 37 the E coop values in NCLiÁ Á Á NCXÁ Á Á HMgY triad are higher than that in NCXÁ Á Á NCXÁ Á Á HMgY (X ¼ F, Cl and Br) triad. These results indicate that the cooperativity between the lithium and halogen-hydride bonds is more than that in the halogen and halogen-hydride bonds.…”

Section: Interaction Energiescontrasting

confidence: 83%

“…The contribution of the three-body interaction energy is in the range of 2.67-14.96% of the total interaction energy. The contribution of the three-body interaction energy in these triads is larger than that in NCXÁ Á Á NCXÁ Á Á HMgY complexes, 37 in which it is in the range of 2.31-9.65% of the total interaction energy.…”

Section: Many-body Interaction Energy Analysismentioning

confidence: 77%

“…For the two-body interaction energy in each triad, ÁE AÀB is the largest and its contribution is in the range of 63.30-96.50% of the total interaction energy. This contribution is larger than that of halogen bond in NCXÁ Á Á NCXÁ Á Á HMgY complexes, 37 in which it is in the range of 35.57-71.91% of the total interaction energy. For most triads, ÁE AÀC is the smallest, which is consistent with the largest distance between them.…”

Section: Many-body Interaction Energy Analysismentioning

confidence: 82%

“…These results indicate that the cooperativity between the lithium and halogen-hydride bonds is more than that in the halogen and halogen-hydride bonds. For example, the cooperative energy (at MP2/6-311þþG(d,p) level) in NCBrÁ Á Á NCBrÁ Á Á HMgLi is weak (À3.61 kJ/mol), 37 whereas in NCLiÁ Á Á NCBrÁ Á Á HMgLi, it is moderately strong (À14.27 kJ/mol). All of the cooperative energies calculated at MP2 level of theory are slightly higher (absolute value) than those from CCSD calculations.…”

Section: Interaction Energiesmentioning

confidence: 99%

“…[24][25][26][27][28][29][30][31][32][33][34][35][36] Very recently, we have investigated the cooperativity between the halogen bond and halogen-hydride bond. 37 In continuation of our studies on interplay between di®erent interactions, herein, we constructed the ternary NCLiÁ Á Á NCXÁ Á Á HMgY complexes (X ¼ F, Cl, Br; Y ¼ H, F, Cl, Br, Li), where lithium and halogen-hydride bonds coexist (see Fig. 1).…”

Section: Introductionmentioning

confidence: 99%

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Theoretical insight into the interplay between lithium and halogen–hydride bonds: Anab initiostudy

Vatanparast

Taghizadeh

Parvini

2015

J. Theor. Comput. Chem.

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Quantum chemical calculations have been performed to analyze the intermolecular interactions in the ternary NCLi Á Á Á NCX Á Á Á HMgY complexes (X ¼ F, Cl, Br; Y ¼ H, F, Cl, Br, Li). A cooperative e®ect is observed between the lithium and halogen-hydride bonds in these complexes. The cooperative energy ranges from À1.81 kJ/mol to À5.21 kJ/mol, À3.59 kJ/mol to À9.86 kJ/mol and À4.77 kJ/mol to À14.27 kJ/mol for X ¼ F, Cl and Br, respectively (at MP2/ 6-311þþG(d,p) level). The geometrical and interaction energies analysis reveal that the lithium bond has a greater enhancing e®ect on the halogen-hydride bond. The results of many-body analysis indicate that two-and three-body interaction energies have a positive contribution to the total interaction energy. The electronic characteristics of the complexes have been analyzed through molecular electrostatic potential (MEP), atoms in molecules (AIM), electron localization function (ELF) and natural bond orbital (NBO) methodologies.

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Section: Interaction Energiescontrasting

confidence: 83%

Section: Many-body Interaction Energy Analysismentioning

confidence: 77%

Section: Many-body Interaction Energy Analysismentioning

confidence: 82%

Section: Interaction Energiesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Theoretical insight into the interplay between lithium and halogen–hydride bonds: Anab initiostudy

Vatanparast

Taghizadeh

Parvini

2015

J. Theor. Comput. Chem.

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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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Potential application of doped hexa-peri-hexabenzocoronene as NH3 gas sensor: a computational investigation

Javadi

Vatanparast

2018

Struct Chem

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Cooperativity between the halogen bonding and halogen–hydride bonding in NCX⋯NCX⋯HMgY complexes (X=F, Cl, Br; Y=H, F, Cl, Br, CH3, Li)

Cited by 10 publications

References 63 publications

Theoretical insight into the interplay between lithium and halogen–hydride bonds: Anab initiostudy

Theoretical insight into the interplay between lithium and halogen–hydride bonds: Anab initiostudy

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

Potential application of doped hexa-peri-hexabenzocoronene as NH3 gas sensor: a computational investigation

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