mutual interplay between interactions of pi electrons with simultaneous σ-hole interactions: a computational study

نویسندگان

mohammad solimannejad

alireza gholipour

چکیده

in this study, the role of interaction of pi electrons on the strength of simultaneous σ-hole interactions (pnicogen, chalcogen and halogen bonds) is investigated using the quantum chemical calculations. x-ben||taz∙∙∙y1,y2,y3 complexes (x = cn, f, cl, br, ch3 , oh and nh2, taz= s-triazine and y1,y2 and y3 denotes ph2f, hsf, and clf molecules) is introduced as a model. the results show that interaction of pi electrons of x-ben and taz rings in x-ben||taz∙∙∙y1,y2,y3 complexes are effective in enhancing the strength of simultaneous σ-hole interactions than that in the taz∙∙∙y1,y2,y3 complexes. we show that the effect of the substituents on the studied complexes strongly depends on the nature of the substituents on the x-ben ring. the electron-donor and electron-acceptor substituents increase and decrease the stability of complexes, respectively. the electronic properties of the complexes have been analyzed using molecular electrostatic potential (mep), and the parameters were derived from the quantum theory of atoms in molecules (qtaim) and natural bond orbital (nbo) methodologies.

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Mutual interplay between interactions of pi electrons with simultaneous σ-hole interactions: A computational Study

In this study, the role of interaction of pi electrons on the strength of simultaneous σ-hole interactions (pnicogen, chalcogen and halogen bonds) is investigated using the quantum chemical calculations. X-ben||TAZ∙∙∙Y1,Y2,Y3 complexes (X = CN, F, Cl, Br, CH3 , OH and NH2, TAZ= s-triazine and Y1,Y2 and Y3 denotes PH2F, HSF, and ClF molecules) is introduced as a model. The results show that inte...

متن کامل

Cooperative and Diminutive Interplay between Halogen, Hydride and Cation-σ Interactions

In the present study, the cooperative and diminutive interplay between halogen, hydride, and cation-σ interactions are studied in HMgH···Li+(Na+)···NCCl, Li+(Na+)···HMgH···ClCN and HMgH···ClCN···Li+(Na+) complexes by means of ab initio calculations. To better understand the cooperative or diminutive effects in the ternar...

متن کامل

cooperative and diminutive interplay between halogen, hydride and cation-σ interactions

in the present study, the cooperative and diminutive interplay between halogen, hydride, and cation-σ interactions are studied in hmgh···li+(na+)···nccl, li+(na+)···hmgh···clcn and hmgh···clcn···li+(na+) complexes by means of ab initio calculations. to better understand the cooperative or diminutive effects in the ternary systems, the corresponding binary complexes are also considered. the esti...

متن کامل

σ-Hole Interactions: Perspectives and Misconceptions

After a brief discussion of the σ-hole concept and the significance of molecular electrostatic potentials in noncovalent interactions, we draw attention to some common misconceptions that are encountered in that context: (1) Since the electrostatic potential reflects the contributions of both the nuclei and the electrons, it cannot be assumed that negative potentials correspond to “electron-ric...

متن کامل

The Interplay between Various σ- and π-Hole Interactions of Trigonal Boron and Trigonal Pyramidal Arsenic Triiodides

Boron and arsenic triiodides (BI3 and AsI3, respectively) are similar molecules that differ mainly in their geometries. BI3 is a planar trigonal molecule with D3h symmetry, while AsI3 exhibits a trigonal pyramidal shape with C3v symmetry. Consequently, the As atom of the AsI3 molecule has three σ-holes, whereas the B atom of the BI3 molecule has two symmetrical π-holes. Additionally, there are ...

متن کامل

Agricultural Development with Particular Emphasis on Rural-Urban Mutual Relationships and Interactions Case study: Azerbaijan Province

The present study deals with agricultural development in rural areas as a phenomenon related to urban growth. This study believes in this hypothesis that urban growth per say would motivate agricultural activities in surrounding rural areas .It aims to investigate the level of agricultural development resulted from rural-urban mutual relationships and interactions. The study area is composed...

متن کامل

منابع من

با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید


عنوان ژورنال:
physical chemistry research

ناشر: iranian chemical society

ISSN 2322-5521

دوره 2

شماره 1 2014

کلمات کلیدی

میزبانی شده توسط پلتفرم ابری doprax.com

copyright © 2015-2023