Pnicogen–Hydride Interaction between FH<sub>2</sub>X (X = P and As) and HM (M = ZnH, BeH, MgH, Li, and Na)

Li, Qingzhong; Li, Ran; Liu, Xiaofeng; Li, Wenzuo; Cheng, Jianbo

doi:10.1021/jp211435b

Cited by 102 publications

(84 citation statements)

References 67 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…CH 3 , in the Be and Mg hydrides tends to increase the absolute value of the V S,min , while a reverse trend is obtained for the electron-withdrawing F substituent. Thus, the hydrogen atom in the metal hydrides can act as a potential negative site for an electrophilic attack, which has been previously evidenced in numerous theoretical studies [57][58][59].…”

Section: Isolated Monomersmentioning

confidence: 82%

Strong cooperative effects between π-hole and dihydrogen bonds interactions: a computational study

2016

View full text Add to dashboard Cite

The aim of this work is to study cooperative effects between the π -hole and dihydrogen bond (DHB) interactions in the ternary X 3 BNCHHM complexes, where X = H, F and M = Li, Na, BeH, BeF, BeCH 3 , MgH, MgF, MgCH 3 . The properties of the resulting complexes are studied by molecular electrostatic potential, non-covalent interaction index and natural bond orbital analyses. It is found that there is a substantial shortening of HH bond distances in the X 3 BNCHHM complexes, especially in M = Li and Na. Such remarkable variation in the HH binding distances has not been reported for the DHB interactions previously. The formation of a HH interaction in the H 3 BNCHHM and F 3 BNCHHM complexes makes an increase in the interaction energy of BN bonds by 3%-22% and 9%-320%, respectively. The cooperative effects in the ternary complexes make a sizable increase in the 15 N chemical shielding and total spin-spin coupling constants across the BN bonding, which can be regarded as an evidence for the reinforcement of π -hole interactions in the ternary complexes with respect to the corresponding binary systems.

show abstract

Section: Isolated Monomersmentioning

confidence: 82%

Strong cooperative effects between π-hole and dihydrogen bonds interactions: a computational study

2016

View full text Add to dashboard Cite

show abstract

“…They also investigated the complexes formed between the acids O = PH 3 , S=PH 3 , HN=PH 3 , H 2 C = PH 3 and phosphorus, nitrogen bases [29]. Some pnicogen bonding interactions related to σ-hole and π-hole [30][31][32], single electron [33], and hydride [34] were predicted and characterized. It has been demonstrated that the pnicogen bond is relevant in biological systems and can control self-assembly processes that yield the formation of macrocycles [35,36].…”

Section: Introductionmentioning

confidence: 99%

A comprehensive analysis of P···π pnicogen bonds: substitution effects and comparison with Br···π halogen bonds

Liu

Zeng

et al. 2015

J Mol Model

View full text Add to dashboard Cite

Ab initio calculations were carried out in a systematic investigation of P···π pnicogen-bonded complexes XH2P···C2H2/C2H4 and FH2P···C2R2/C2R4 for X = H, CH3, OH, CN, Br, Cl, NO2, F, and R = F, CH3, as well as corresponding Br···π halogen-bonded complexes XBr···C2H2. Both the electron-withdrawing and electron-donating substituents in the electron acceptor have enhancing effects on the strength of P···π interactions. The electron-donating group in the electron donor leads to strengthening while the electron-withdrawing group leads to weakening of P···π interactions. The studied P···π and Br···π interactions are similar and are typically "closed-shell" non-covalent character in nature. Moreover, analyses of natural bond orbital and density difference of molecular formation indicated that charge transfer and polarization also play important roles in P···π interactions. The substituents have direct effects on the molecular electrostatic potential, and the charge transfer amount and extent of polarization of the P···π interaction are also specific to each substituent.

show abstract

“…They were studied all the time because of their extensive potential utilization in diverse fields such as molecular recognition, drug design, crystal engineering, and versatile materials [2][3][4][5][6][7][8][9]. Among these interactions, the hydrogen bond and halogen bond are probably most frequently and thoroughly investigated [10][11][12][13].…”

Section: Introductionmentioning

confidence: 99%

Mutual enhancing effects of the σ-hole interactions and halogen/hydrogen-bonded interactions in the iodine-ylide containing complexes

et al. 2015

View full text Add to dashboard Cite

The region of positive electrostatic potentials (r-hole) has been found along the extension of the C-I bond in the iodine-ylide CH 2 IH, which suggests that the iodine-ylide could interact with nucleophiles to form weak, directional noncovalent interactions. MP2 calculations confirmed that the IÁÁÁN r-hole interaction exists in the CH 2 IHÁÁÁNCX (X = H, F, Cl, Br, I) bimolecular complexes. The NCClÁÁÁCH 2 IHÁÁÁNCX (X = H, F, Cl, Br, I) termolecular complexes were constructed to investigate the weakly bonded r-hole interactions to be strengthened by ClÁÁÁC halogen bond. And then, the NCYÁÁÁCH 2 IHÁÁÁNCCl (Y = H, F, Cl, Br, I) termolecular complexes were designed to investigate the enhancing effects of the IÁÁÁN rhole interaction on the YÁÁÁC halogen/hydrogen-bonded interactions. Accompany with the mutual enhancing processes of the r-hole interactions and halogen/hydrogenbonded interactions in the iodine-ylide containing termolecular complexes, both the IÁÁÁN r-hole interactions and YÁÁÁC halogen/hydrogen-bonded interactions become more polarizable.

show abstract

Pnicogen–Hydride Interaction between FH₂X (X = P and As) and HM (M = ZnH, BeH, MgH, Li, and Na)

Cited by 102 publications

References 67 publications

Strong cooperative effects between π-hole and dihydrogen bonds interactions: a computational study

Strong cooperative effects between π-hole and dihydrogen bonds interactions: a computational study

A comprehensive analysis of P···π pnicogen bonds: substitution effects and comparison with Br···π halogen bonds

Mutual enhancing effects of the σ-hole interactions and halogen/hydrogen-bonded interactions in the iodine-ylide containing complexes

Contact Info

Product

Resources

About

Pnicogen–Hydride Interaction between FH2X (X = P and As) and HM (M = ZnH, BeH, MgH, Li, and Na)

Cited by 102 publications

References 67 publications

Strong cooperative effects between π-hole and dihydrogen bonds interactions: a computational study

Strong cooperative effects between π-hole and dihydrogen bonds interactions: a computational study

A comprehensive analysis of P···π pnicogen bonds: substitution effects and comparison with Br···π halogen bonds

Mutual enhancing effects of the σ-hole interactions and halogen/hydrogen-bonded interactions in the iodine-ylide containing complexes

Contact Info

Product

Resources

About

Pnicogen–Hydride Interaction between FH₂X (X = P and As) and HM (M = ZnH, BeH, MgH, Li, and Na)