Search results for: Qingzhong Li

Items from 1 to 20 out of 203 results

article

Single‐electron spodium bonds: Substituent effects

Qiaozhuo Wu, Sean A. C. McDowell, Qingzhong Li

Applied Organometallic Chemistry > 37 > 4 > n/a - n/a

This study performed a theoretical exploration to predict and characterize the single‐electron spodium bond in the complexes of SpX₂ (Sp = Zn, Cd, and Hg; X = H, F, Cl, Br, and CH₃) with the H₃C radical, in which the H₃C radical serves as the Lewis base and the π‐hole on the Sp atom in SpX₂ plays an acid role. The interaction energy varies in the range 7–30 kJ/mol, indicating that the Sp atom in SpX...

article

Comparison of π(BB)⋯M bond and luminescence behavior of group 11/12 metal π‐diborene complexes: Theoretical investigation

Chenfei Sun, Zhendong Li, Bin Lu, Qingzhong Li, more

International Journal of Quantum Chemistry > 122 > 20 > n/a - n/a

Transitional metal (TM) π‐diborene complexes have similar structures to those side‐on‐bound TM‐π‐olefin complexes, while their luminescence behaviors are distinctly different. In this work, the natures of the π(BB)⋯TM bonds in π‐diborene(1)⋯MCl (M = Cu, Ag, and Au) and π‐diborene(2)⋯M′Cl₂ (M′ = Zn, Cd, and Hg) have been investigated and compared based on EDA, AIM, ELF, NCI, NBO, and ETS‐NOCV analysis...

article

Halogen Bond Catalysis on Carbonyl–Olefin Ring‐Closing Metathesis Reaction: Comparison with Lewis Acid Catalysis

Ying Li, Yuanyuan Sun, Lingpeng Meng, Qingzhong Li, more

Chinese Journal of Chemistry > 40 > 11 > 1275 - 1284

The carbonyl–olefin ring‐closing metathesis reactions have become a powerful tool for carbon‐carbon bond formation. In this work, the halogen bond catalysis and classical Lewis acid catalysis on the carbonyl–olefin ring‐closing metathesis reaction were investigated by density function theory. For both the halogen bond catalysis and classical Lewis acid catalysis, the carbonyl–olefin ring‐closing metathesis...

article

Can metal halides be electron donors in σ‐hole and π‐hole tetrel bonds? Cooperativity with an alkaline‐earth bond

Na Liu, Qingzhong Li

International Journal of Quantum Chemistry > 121 > 20 > n/a - n/a

The tetrel bond in the complexes of TH₃F‐MX₂ (T = C‐Sn, M = Be and Mg; X = F, Cl, and Br) and F₂CO‐MX₂ has been explored and it is also called carbon bond for T = C. The results show that the halogen atom of metal halide can engage in a σ‐hole interaction with TH₃F and a π‐hole interaction with F₂CO. A linear carbon‐bonded complex is formed between CH₃F and MX₂, while a cyclic structure is obtained...

article

Clinical Characteristics of Patients With Papilloma in the External Auditory Canal

Wenwei Luo, Jingfang Wu, Kevin A. Peng, Qingzhong Li, more

The Laryngoscope > 131 > 5 > 1132 - 1137

Objectives To determine the clinical characteristics of papilloma involving the external auditory canal (PEAC) in a region of China. Study design A retrospective study. Methods Demographics, manifestations, imaging results, histopathology, and treatment of 67 patients diagnosed with PEAC in a period of 6 years were analyzed at Shanghai Eye, Ear, Nose and Throat Hospital in China. Results PEAC...

article

Graphitic SiC: A potential anode material for Na‐ion battery with extremely high storage capacity

Qin Liu, Chengbin Fu, Bo Xiao, Yanchun Li, more

International Journal of Quantum Chemistry > 121 > 10 > n/a - n/a

Bulk SiC phases with tetrahedral arrangements have been identified several decades ago, and have been widely studied due to their potential applications. Until recently, Yaghoubi et al.'s experiment (Chem. Mater. 2018, 30, 7234) observed the existence of graphitic SiC with few SiC layers stacking, which implies the possible synthesis of such material in the future. In this work, we explored the potential...

article

Unusual substituent effects in the Tr···Te triel bond

Ruijing Wang, Canlin Luo, Qingzhong Li, Steve Scheiner

International Journal of Quantum Chemistry > 121 > 6 > n/a - n/a

The triel bond between the π‐hole on the triel atom of TrR₃ (Tr = B, Al, Ga; R = H, F, Cl, Br) and a lone pair on the Te atom of H₂Te is examined using ab initio methods. For Tr = B, the triel bond is weakened as the R substituent becomes more electronegative, while the opposite pattern is noted for Al and Ga. The weakest triel bond of all occurs in H₂Te‐BF₃ (2.9 kcal/mol) but is much stronger for...

article

Cooperative effects between triel and halogen bonds in complexes of pyridine derivatives: An opposite effect of the nitrogen oxidation on triel and halogen bonds

Ruijng Wang, Bo Xiao, Wenzuo Li, Qingzhong Li

International Journal of Quantum Chemistry > 121 > 2 > n/a - n/a

Ab initio calculations are performed for binary complexes of TrR₃···4‐PyX/4‐OPyX and 4‐PyX/4‐OPyX···N‐base (Tr = B, Al; R = H, Cl, Br, I; X = Cl, Br, I; N‐base = HCN, NHCH₂, NH₃). The halogen bond (XB) is weak but becomes stronger in the HCN(sp) < NH₃(sp³) < NHCH₂(sp²) pattern. Nitrogen oxidation can enhance the XB a little. The triel bond (TrB) is very strong, with interaction energy ranging...

article

Complexes of HArF and AuX (X = F, Cl, Br, I). Comparison of H‐bonds, halogen bonds, F‐shared bonds and covalent bonds

Ruijing Wang, Qingzhong Li, Steve Scheiner

Applied Organometallic Chemistry > 34 > 10 > n/a - n/a

The various sorts of complexes in which HArF and AuX (X = F, Cl, Br, I) can engage are probed by MP2/aug‐cc‐pVTZ calculations. The most weakly bound are those containing a halogen bond (XB) of the AuX⋯FArH sort, with binding energies less than 8 kcal/mol. H‐bonded dimers FArH⋯XAu are a little stronger, held together by some 12 kcal/mol. Being the most strongly bound places the F atom of HArF roughly...

article

The π‐hole tetrel bond between X₂TO and CO₂: Substituent effects and its potential adsorptivity for CO₂

Mingchang Hou, Zhenbo Liu, Qingzhong Li

International Journal of Quantum Chemistry > 120 > 15 > n/a - n/a

Quantum chemical calculations are applied to study the complexes between X₂TO (X = H, F, Cl, Br, CH₃; T = C, Si, Ge, Sn) and CO₂. The carbon atom of CO₂ as a Lewis acid participates in the C···O carbon bond, whereas its oxygen atom as a base engages in the O···T tetrel bond with X₂TO. Most of complexes are stabilized by a combination of both C···O and O···T interactions. The interaction energy increases...

article

Regular/abnormal variation in the strength and nature of the halogen bond between H₂Te and the dihalogens: Prominent effect of methyl substituents

Ruijing Wang, Ziyi Cheng, Qingzhong Li, Sean A.C. McDowell

Applied Organometallic Chemistry > 34 > 4 > n/a - n/a

The halogen‐bonded complexes between H₂Te/Me₂Te and the dihalogen molecules XY (XY = F₂, Cl₂, Br₂, I₂, ClF, ClBr, BrF, BrCl, BrI, IF, ICl, IBr) have been studied to investigate the dependence of its strength and nature on the halogen donor X and its adjoining atom Y, as well as the methyl groups in the electron donor. The interaction energy varies between −1.7 and − 43.5 kcal/mol, indicating that...

article

Comparison of triel bonds with different chalcogen electron donors: Its dependence on triel donor and methyl substitution

Zongqing Chi, Qingzhong Li, Hai‐Bei Li

International Journal of Quantum Chemistry > 120 > 1 > n/a - n/a

The complexes between R₃Tr (Tr = B, Al, and Ga; R = H, F, Cl, and Br) and H₂X (X = O, S, and Se) were theoretically studied. The interaction energies of R₃Al⋯H₂X and R₃Ga⋯H₂X are consistent with the electronegativity of the halogen atom R (R ≠ H), but an opposite dependence is found for R₃B⋯H₂X. The triel bond of R₃Tr⋯H₂X is weaker for the heavier chalcogen donor. The dependence of triel bonding strength...

article

Comparative study of 1:1 Lewis acid–base adducts between Cp₂M(L)H (M = V, Nb, Ta; L = CO, C₂H₄, P(CH₃)₃) and BF₃/AlF₃

Jia Wang, Zheng Sun, Qingzhong Li, Xiaoyan Li

Theoretical Chemistry Accounts > 2019 > 138 > 9 > 1-9

Transition metal hydrides play important roles in organometallic catalysis and synthetic reactions. Metallocenes niobium or tantalum hydride derivatives show high reactivities with variety of main group 13 Lewis acids. In this work, the nature of MH···B/Al interaction between Cp₂M(L)H(M = V, Nb, and Ta) and BF₃/AlF₃ in 1:1 Lewis acid–base adducts as well as the influences of different types of ligands...

article

Regulating PdC₃/PtC₃···thiophene interaction by small molecule doping (AgOTf, CuBr, CuI, CuBr₂, PdCl₂)

Jiao Lv, Ling Wang, Zheng Sun, Qingzhong Li, more

Structural Chemistry > 2019 > 30 > 6 > 2409-2417

The influences of small molecule doping on PdC₃/PtC₃···thiophene interaction have been investigated by atoms in molecules (AIM) theory, electron location function (ELF), electron decomposition analysis (EDA), natural bond orbital (NBO) analysis, and molecular formation density difference (MFDD). The results show that PdC₃/PtC₃···thiophene interactions are of moderate strength and display partial covalent...

article

Comparison of σ‐hole and π‐hole tetrel bonds in complexes of borazine with TH₃F and F₂TO/H₂TO (T = C, Si, Ge)

Jingru Zhang, Qingze Hu, Qingzhong Li, Steve Scheiner, more

International Journal of Quantum Chemistry > 119 > 11 > n/a - n/a

The complexes between borazine and TH₃F/F₂TO/H₂TO (T = C, Si, Ge) are investigated with high‐level quantum chemical calculations. Borazine has three sites of negative electrostatic potential: the N atom, the ring center, and the H atom of the BH bond, whereas TH₃F and F₂TO/H₂TO provide the σ‐hole and π‐hole, respectively, for the tetrel bond. The N atom of borazine is the favored site for both the...

article

Synergistic and diminutive effects between triel bond and regium bond: Attractive interactions between π‐hole and σ‐hole

Jingru Zhang, Zhixin Wang, Shufeng Liu, Jianbo Cheng, more

Applied Organometallic Chemistry > 33 > 4 > n/a - n/a

High quantum chemical calculations have been performed for binary complexes of MCN···ZX₃ (M = Cu, Ag, Au; Z = B, Al; X = H, F) and C₂H₄···AlX₃. The strength of triel bonding depends on the nature of triel and coin metal atoms as well as the F substituents and electron donors. The molecular electrostatic potential (MEP) analysis confirms a σ‐hole at the M‐C bond end of MCN, engaging in a regium bond...

article

New insights into the dihydrogen bonds (MH^δ−···H^δ+X) in CpM(PMe₃)(L)₂H···HX (M=Cr, Mo, W; L=PMe_3, CO; X=F, OH, NH₂)

Yaru Dang, Na Zhang, Zheng Sun, Qingzhong Li, more

Structural Chemistry > 2019 > 30 > 5 > 1819-1830

Dihydrogen bonds (DHBs) play a fundamental role in catalytic processes, organometallic reaction mechanisms, and potential hydrogen storage materials. In this work, we analyzed the interactions of transition metal (TM) hydrides CpM(PMe₃)(L)₂H (M=Cr, Mo, W; L=PMe_3, CO) with poor, moderate, and strong proton donors HX (NH₃, H₂O, and HF), and focus on the DHBs in these complexes. All important factors...

article

Thermoresponsive Graphene Membranes with Reversible Gating Regularity for Smart Fluid Control

Jingchong Liu, Li‐Juan Yu, Guichu Yue, Nü Wang, more

Advanced Functional Materials > 29 > 12 > n/a - n/a

Precisely regulating water and molecule permeation through membranes is of crucial significance in broad domains such as water filtration and smart reactors. Comparing with routine stiff membranes, stimuli‐response polymers endow porous membranes with various gating properties, but most of these membranes have only one‐way gating performance, that is, either positive or negative. Here poly(N‐isopropylacrylamide)...

article

Carbene triel bonds between TrR₃ (Tr = B, Al) and N‐heterocyclic carbenes

Zongqing Chi, Wenbo Dong, Qingzhong Li, Xin Yang, more

International Journal of Quantum Chemistry > 119 > 8 > n/a - n/a

The carbene triel bond is predicted and characterized by theoretical calculations. The C lone pair of N‐heterocyclic carbenes (NHCs) is allowed to interact with the central triel atom of TrR₃ (Tr = B and Al; R = H, F, Cl, and Br). The ensuing bond is very strong, with an interaction energy of nearly 90 kcal/mol. Replacement of the C lone pair by that of either N or Si weakens the binding. The bond...

article

Periotic sensory dysfunction via postauricular approach after otitis media surgery

Huiqian Yu, Dan Wang, Qingzhong Li

The Laryngoscope > 129 > 2 > 454 - 458

Objectives/Hypothesis To assess the somatosensory dysfunction of the auricle and periotic skin in patients undergoing otitis media surgery. Study Design Retrospective study. Methods Symptoms of periotic somatosensory function after surgery were investigated in 100 patients (42 males, 58 females, mean age 41.39 years) who underwent otitis media surgery. Questionnaires on periotic somatosensory...

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Search results for: Qingzhong Li

Single‐electron spodium bonds: Substituent effects

Comparison of π(BB)⋯M bond and luminescence behavior of group 11/12 metal π‐diborene complexes: Theoretical investigation

Halogen Bond Catalysis on Carbonyl–Olefin Ring‐Closing Metathesis Reaction: Comparison with Lewis Acid Catalysis

Can metal halides be electron donors in σ‐hole and π‐hole tetrel bonds? Cooperativity with an alkaline‐earth bond

Clinical Characteristics of Patients With Papilloma in the External Auditory Canal

Graphitic SiC: A potential anode material for Na‐ion battery with extremely high storage capacity

Unusual substituent effects in the Tr···Te triel bond

Cooperative effects between triel and halogen bonds in complexes of pyridine derivatives: An opposite effect of the nitrogen oxidation on triel and halogen bonds

Complexes of HArF and AuX (X = F, Cl, Br, I). Comparison of H‐bonds, halogen bonds, F‐shared bonds and covalent bonds

The π‐hole tetrel bond between X₂TO and CO₂: Substituent effects and its potential adsorptivity for CO₂

Regular/abnormal variation in the strength and nature of the halogen bond between H₂Te and the dihalogens: Prominent effect of methyl substituents

Comparison of triel bonds with different chalcogen electron donors: Its dependence on triel donor and methyl substitution

Comparative study of 1:1 Lewis acid–base adducts between Cp₂M(L)H (M = V, Nb, Ta; L = CO, C₂H₄, P(CH₃)₃) and BF₃/AlF₃

Regulating PdC₃/PtC₃···thiophene interaction by small molecule doping (AgOTf, CuBr, CuI, CuBr₂, PdCl₂)

Comparison of σ‐hole and π‐hole tetrel bonds in complexes of borazine with TH₃F and F₂TO/H₂TO (T = C, Si, Ge)

Synergistic and diminutive effects between triel bond and regium bond: Attractive interactions between π‐hole and σ‐hole

New insights into the dihydrogen bonds (MH^δ−···H^δ+X) in CpM(PMe₃)(L)₂H···HX (M=Cr, Mo, W; L=PMe_3, CO; X=F, OH, NH₂)

Thermoresponsive Graphene Membranes with Reversible Gating Regularity for Smart Fluid Control

Carbene triel bonds between TrR₃ (Tr = B, Al) and N‐heterocyclic carbenes

Periotic sensory dysfunction via postauricular approach after otitis media surgery

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