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Xiao-Feng Liu

Bio: Xiao-Feng Liu is an academic researcher from Yantai University. The author has contributed to research in topics: Hydrogen bond & Natural bond orbital. The author has an hindex of 8, co-authored 12 publications receiving 399 citations.

Papers
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Journal ArticleDOI
Qingzhong Li1, Ran Li1, Xiao-Feng Liu1, Wenzuo Li1, Jianbo Cheng1 
TL;DR: The present study examines how pnicogen-bonding and halogen bonds mutually influence each other in the XCl-FH(2)P-NH(3) complex at the MP2/aug-cc-pVTZ level.
Abstract: We analyze the interplay between pnicogen-bonding and halogen-bonding interactions in the XCl-FH(2)P-NH(3) (X=F, OH, CN, NC, and FCC) complex at the MP2/aug-cc-pVTZ level. Synergetic effects are observed when pnicogen and halogen bonds coexist in the same complex. These effects are studied in terms of geometric and energetic features of the complexes. Natural bond orbital theory and Bader's theory of "atoms in molecules" are used to characterize the interactions and analyze their enhancement with varying electron density at critical points and orbital interactions. The physical nature of the interactions and the mechanism of the synergetic effects are studied using symmetry-adapted perturbation theory. By taking advantage of all the aforementioned computational methods, the present study examines how both interactions mutually influence each other.

120 citations

Journal ArticleDOI
Qingzhong Li1, Ran Li1, Xiao-Feng Liu1, Wenzuo Li1, Jianbo Cheng1 
TL;DR: By comparison with some related systems, it is concluded that the pnicogen-hydride interactions are stronger than dihydrogen bonds and lithium-Hydride interactions.
Abstract: A pnicogen-hydride interaction has been predicted and characterized in FH(2)P-HM and FH(2)As-HM (M = ZnH, BeH, MgH, Li, and Na) complexes at the MP2/aug-cc-pVTZ level. For the complexes analyzed here, P(As) and HM are treated as a Lewis acid and a Lewis base, respectively. This interaction is moderate or strong since, for the strongest interaction of the FH(2)As-HNa complex, the interaction energy amounts to -24.79 kcal/mol, and the binding distance is equal to about 1.7 A, much less than the sum of the corresponding van der Waals radii. By comparison with some related systems, it is concluded that the pnicogen-hydride interactions are stronger than dihydrogen bonds and lithium-hydride interactions. This interaction has been analyzed with natural bond orbitals, atoms in molecules, electron localization function, and symmetry adapted perturbation theory methods.

73 citations

Journal ArticleDOI
Xiulin An1, Ran Li1, Qingzhong Li1, Xiao-Feng Liu1, Wenzuo Li1, Jianbo Cheng1 
TL;DR: The natural bond orbital analysis and symmetry adapted perturbation theory (SAPT) were used to unveil the source of substitution, cooperative, and solvent effects.
Abstract: Ab initio calculations have been carried out to study the substitution effect on the π pnicogen bond in ZH2P-C2HM (Z = H, H3C, NC, F; M = H, CH3, Li) dimer, cooperative effect of the π pnicogen bond and hydrogen bond in XH-FH2Y-C2H4 (X = HO, NC, F; Y = P and As) trimer, and solvent effect on the π pnicogen bond in FH2P-C2H2, FH2P-C2H4, FH2As-C2H2, and FH2As-C2H4 dimers. The interaction energy of π pnicogen bond increases in magnitude from -1.51 kcal mol−1 in H3P-C2H2 dimer to -7.53 kcal mol−1 in FH2P-C2HLi dimer at the MP2/aug-cc-pVTZ level. The π pnicogen bond is enhanced by 12–30 % due to the presence of hydrogen bond in the trimer. The π pnicogen bond is also enhanced in solvents. The natural bond orbital analysis and symmetry adapted perturbation theory (SAPT) were used to unveil the source of substitution, cooperative, and solvent effects.

56 citations

Journal ArticleDOI
Qingzhong Li1, Hui Qi1, Ran Li1, Xiao-Feng Liu1, Wenzuo Li1, Jianbo Cheng1 
TL;DR: The results show that the chalcogen-hydride bonding is dominated with an electrostatic interaction.
Abstract: A novel type of σ-hole bonding has been predicted and characterized in F2CS–HM and F2CSe–HM (M = Li, Na, BeH, MgH) complexes at the MP2/aug-cc-pVTZ level. This interaction, termed a chalcogen–hydride interaction, was analyzed in terms of geometric, energetic and spectroscopic features of the complexes. It exhibits similar properties to hydrogen bonding and halogen bonding. The methyl group in metal hydrides makes a positive contribution to the formation of chalcogen–hydride bonded complexes. In the F2CSe–HLi–OH2 complex, the chalcogen–hydride bonding shows synergetic effects with lithium bonding. These complexes have been analyzed with the atoms in molecules (AIM) theory and symmetry adapted perturbation theory (SAPT) method. The results show that the chalcogen–hydride bonding is dominated with an electrostatic interaction.

32 citations

Journal ArticleDOI
Qingzhong Li1, Shumin Ma, Xiao-Feng Liu, Wenzuo Li, Jianbo Cheng 
TL;DR: The cooperative effect of halogen Bond with hydrogen bond has been used to make a halogen bond in FCl-CNH dimer vary from a chlorine-shared one to an ion-pair one.
Abstract: In this paper, the cooperative effect of halogen bond with hydrogen bond has been used to make a halogen bond in FCl–CNH dimer vary from a chlorine-shared one to an ion-pair one. The halogen bond is strengthened in FCl–CNH–CNH trimer and its maximal interaction energy equals to −76 kJ/mol when the number of CNH in FCl–CNH–(CNH)n polymer approaches infinity. Once the free H atom in FCl–CNH–CNH trimer is replaced with alkali metals, the halogen bond becomes strong enough to be an ion-pair one in FCl–CNH–CNLi and FCl–CNH–CNNa trimers. An introduction of a Lewis acid in FCl–CNH dimer has a more prominent effect on the type of halogen bond. A prominent cooperative effect is found for the halogen bond and hydrogen bond in the trimers. FH–FCl–CNH–CNH and FH–FCl–CNH–CNLi tetramers have also been studied and the interaction energy of halogen bonding in FH–FCl–CNH–CNLi tetramer is about 12 times as much as that in the FCl–CNH dimer. The atoms in molecules and natural bond orbital analyses have been carried out for ...

32 citations


Cited by
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TL;DR: In this article, the pnicogen bond is compared with its halogen and chalcogen bond cousins, as well as with the more common H-bond, and it is shown that the angular characteristics of the equilibrium geometry result primarily from a compromise between electrostatic and induction forces.
Abstract: The characteristics of the pnicogen bond are explored using a variety of quantum chemical techniques. In particular, this interaction is compared with its halogen and chalcogen bond cousins, as well as with the more common H-bond. In general, these bonds are all of comparable strength. More specifically, they are strengthened by the presence of an electronegative substituent on the electron-acceptor atom, and each gains strength as one moves down the appropriate column of the periodic table, for example, from N to P to As. These noncovalent bonds owe their stability to a mixture in nearly equal parts of electrostatic attraction and charge transfer, along with a smaller dispersion component. The charge transfer arises from the overlap between the lone pair of the electron donor and a σ* antibond of the acceptor. The angular characteristics of the equilibrium geometry result primarily from a compromise between electrostatic and induction forces. Angular distortions of the H-bond are typically less energetically demanding than comparable bends of the other noncovalent bonds. © 2012 Wiley Periodicals, Inc.

249 citations

Journal ArticleDOI
TL;DR: In this paper, it is proposed that non-covalent interactions, wherein it is possible to identify an element or moiety working as the electrophile, are named by referring to the Group of the Periodic Table the element belongs to, and the resulting terminology generalizes a criterion used in the recent IUPAC definition of halogen bond and inspired the definition of hydrogen bond.
Abstract: It is proposed that noncovalent interactions, wherein it is possible to identify an element or moiety working as the electrophile, are named by referring to the Group of the Periodic Table the electrophilic atom belongs to. The resulting terminology generalizes a criterion which was used in the recent IUPAC definition of halogen bond and inspired the definition of hydrogen bond. A systematic, unambiguous, and periodic naming is obtained and applies to the majority of the attractive interactions formed by the elements of Groups 1, 2, 13–17 and, possibly, to some interactions formed by the elements of other Groups.

163 citations

Journal ArticleDOI
TL;DR: In this article, the structure and properties of complexes and crystals with halogen bonding accompanied by different secondary non-covalent interactions are summarized and modern methods and approaches used to provide clear and reproducible estimates of the strength of halogen bonds are analyzed.
Abstract: Studies on the structure and properties of complexes and crystals with halogen bonding accompanied by different secondary non-covalent interactions are summarized. The signs of halogen bonding are systematized and modern methods and approaches used to provide clear and reproducible estimates of the strength of halogen bonds are analyzed. The halogen bond strength values are compared with the strength of the other non-covalent interactions. The contradictions in the interpretation of the results from different studies of the strength of halogen bond are discussed. The bibliography includes 249 references.

146 citations

Journal ArticleDOI
TL;DR: Neutral complexes containing a S···N chalcogen bond are compared with similar systems in which a positive charge has been added to the S-containing electron acceptor, using high-level ab initio calculations.
Abstract: Neutral complexes containing a S···N chalcogen bond are compared with similar systems in which a positive charge has been added to the S-containing electron acceptor, using high-level ab initio calculations. The effects on both XS···N and XS+···N bonds are evaluated for a range of different substituents X = CH3, CF3, NH2, NO2, OH, Cl, and F, using NH3 as the common electron donor. The binding energy of XMeS···NH3 varies between 2.3 and 4.3 kcal/mol, with the strongest interaction occurring for X = F. The binding is strengthened by a factor of 2–10 in charged XH2S+···NH3 complexes, reaching a maximum of 37 kcal/mol for X = F. The binding is weakened to some degree when the H atoms are replaced by methyl groups in XMe2S+···NH3. The source of the interaction in the charged systems, like their neutral counterparts, is derived from a charge transfer from the N lone pair into the σ*(SX) antibonding orbital, supplemented by a strong electrostatic and smaller dispersion component. The binding is also derived from...

145 citations