The role of the sigma-holes in stability of non-bonded chalcogenide ... benzene interactions: the ground and excited states

Sedlak Robert; Eyrilmez Saltuk M.; Hobza Pavel; Nachtigallova Dana

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The role of the sigma-holes in stability of non-bonded chalcogenide ... benzene interactions: the ground and excited states

机译：Sigma-孔在非键合硫代生成剂的稳定性中的作用...苯相互作用：地面和兴奋状态

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The stability of the T-shaped and stacked complexes of benzene with methanethial (CH2S) and methaneselone (CH2Se) and their difluoro-, dichloro-, dibromo-derivatives is investigated in their ground and first electronic excited states by means of the SCS-ADC(2) method. The origin of the stabilization in the ground state is discussed based on the results of calculations performed using the DFT-SAPT method. Calculations show that the stability of the T-shaped conformers increases upon electronic excitation, while it decreases for most of the stacked conformers. Both effects are explained by the changes in the electrostatic potential (ESP) of isolated monomers upon the electronic excitation.

机译：通过SCS-ADC在其地面和第一电子激发状态下研究了苯（CH2S）和甲己烯（CH2S）和甲烯醇酮（CH 2 SE）和甲烯醇酮（CH2SE）和其二氟 - ，二氯 - ，二溴衍生物的稳定性（2）方法。基于使用DFT-SAPT方法执行的计算结果讨论了地状态下稳定的起源。计算表明，T形符合材料的稳定性在电子激发时增加，而大多数堆叠的统一剂，它会降低。两种效果都是通过在电子激发上分离的单体的静电电位（ESP）的变化来解释。

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《Physical chemistry chemical physics: PCCP》 |2018年第1期|共8页
作者
Sedlak Robert; Eyrilmez Saltuk M.; Hobza Pavel; Nachtigallova Dana;
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作者单位

Acad Sci Czech Republ Inst Organ Chem &

Biochem Vvi Flemingovo Nam 2 CR-16610 Prague 6 Czech Republic;

Acad Sci Czech Republ Inst Organ Chem &

Biochem Vvi Flemingovo Nam 2 CR-16610 Prague 6 Czech Republic;

Acad Sci Czech Republ Inst Organ Chem &

Biochem Vvi Flemingovo Nam 2 CR-16610 Prague 6 Czech Republic;

Acad Sci Czech Republ Inst Organ Chem &

Biochem Vvi Flemingovo Nam 2 CR-16610 Prague 6 Czech Republic;

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正文语种 eng
中图分类物理学;化学;
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1. The role of the sigma-holes in stability of non-bonded chalcogenide ... benzene interactions: the ground and excited states [J] . Sedlak Robert, Eyrilmez Saltuk M., Hobza Pavel, Physical chemistry chemical physics: PCCP . 2018,第1期

机译：Sigma-孔在非键合硫代生成剂的稳定性中的作用...苯相互作用：地面和兴奋状态
2. Non-Bonded Intermolecular Interactions and Crystal Stability of trans-1,4-Cyclohexanedicarboxylic Acid, 1,4-dibromo [J] . Gustavo Echeverría, Adolfo Fantoni, Julio Marañón, Structural Chemistry . 2005,第6期

机译：反式1,4-环己烷二甲酸1,4-二溴的无键分子间相互作用和晶体稳定性
3. Non-Bonded Intermolecular Interactions and Crystal Stability of trans-1,4-Cyclohexanedicarboxylic Acid,1,4-dibromo [J] . Gustavo Echeverria, Adolfo Fantoni, Julio Maranon, Structural Chemistry . 2005,第6期

机译：反式1,4-环己二羧酸，1,4-二溴的无键分子间相互作用和晶体稳定性
4. The Role of Non-Bonded Interactions in Silica Formation in Vitro [C] . Siddharth V. Patwardhan, David Belton, Graham Tilburey, Silicones and silicone-modified materials symposium . 2011

机译：非键相互作用在体外二氧化硅形成中的作用
5. Naphthalene imide and diimide substituent effects on the ground- and excited -state interactions with nucleotides [D] . McMasters, Sun. 2005

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6. The Role of Non-Bonded Interactions in the Conformational Dynamics of Organophosphorous Hydrolase Adsorbed onto Functionalized Mesoporous Silica Surfaces [O] . Diego E.B. Gomes, Roberto D. Lins, Pedro G. Pascutti, -1

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The role of the sigma-holes in stability of non-bonded chalcogenide ... benzene interactions: the ground and excited states

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