نتایج جستجو برای: cation σ interactions

تعداد نتایج: 461362  

Journal: :physical chemistry research 0
mohammad solimannejad arak university seyyedeh marziyeh hosseini department of chemistry, faculty of science, lorestan university, khorramabad, iran, on the leave from department of chemistry, lorestan university, khorramabad, iran abedin zebardasti department of chemistry, faculty of science, lorestan university, khorramabad, iran

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...

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...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه سیستان و بلوچستان 1390

abstract the influence of cation?? and anion?? interactions on the strength and nature of n…h hydrogen bond has been investigated by quantum chemical calculations in s-triazine…3hf complex. ab initio calculations were performed at mp2/6-311++g(d,p) level of theory. the natural bond orbital (nbo) analysis and the bader’s quantum theory of atoms in molecules (aim) were also used to elucidate t...

Journal: :physical chemistry research 2014
mohammad solimannejad alireza gholipour

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...

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...

Journal: :Chemistry & Biology 2002

Journal: :European Journal of Organic Chemistry 2020

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