N,N-Dimethylpicramide–methoxide ion interactions: 1:1 and 2:1 σ-complex formation

Expressibility in Σ 11

Inspired by Fagin’s result that NP = Σ11, we have developed a partial framework to investigate expressibility inside Σ11 so as to have a finer look into NP . The framework uses interesting combinatorics derived from second-order Ehrenfeucht-Fräıssé games and the notion of game types. Some of the results that have been proven within this framework are: (1) for any k, divisibility by k is not exp...

NN 21 - Scholarship, Evaluation and Rewards Report

NN 21 - Scholarship, Evaluation and Rewards Report

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...

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...