An ab initio study on tunability of σ-hole interactions in XHS:PH2Y and XH2P:SHY complexes (X = F, Cl, Br; Y = H, OH, OCH3, CH3, C2H5, and NH2)

Does single-electron chalcogen bond exist? Some theoretical insights

(2015) Mehdi D. Esrafili et al.   JOURNAL OF MOLECULAR MODELING

CNXeCl and CNXeBr species as halogen bond donors: a quantum chemical study on the structure, properties, and nature of halogen···nitrogen interactions

(2014) Mehdi D. Esrafili et al.   JOURNAL OF MOLECULAR MODELING

Pnicogen Bonds between X═PH3 (X = O, S, NH, CH2) and Phosphorus and Nitrogen Bases

(2014) Ibon Alkorta et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Cooperativity effects betweenσ-hole interactions: a theoretical evidence for mutual influence between chalcogen bond and halogen bond interactions in F2S···NCX···NCY complexes (X = F, Cl, Br, I; Y = H, F, OH)

(2014) Mehdi D. Esrafili et al.   MOLECULAR PHYSICS

A theoretical evidence for mutual influence between S···N(C) and hydrogen/lithium/halogen bonds: competition and interplay between π-hole and σ-hole interactions

(2014) Mehdi D. Esrafili et al.   STRUCTURAL CHEMISTRY

Mutual interplay between pnicogen bond and dihydrogen bond in HMH⋯HCN⋯PH2X complexes (M=Be, Mg, Zn; X=H, F, Cl)

(2014) Mehdi D. Esrafili et al.   Computational and Theoretical Chemistry

σ-Hole Interactions of Covalently-Bonded Nitrogen, Phosphorus and Arsenic: A Survey of Crystal Structures

(2014) Peter Politzer et al.   Crystals

The Halogen Bond in the Design of Functional Supramolecular Materials: Recent Advances

(2013) Arri Priimagi et al.   ACCOUNTS OF CHEMICAL RESEARCH

Role of Polarization in Halogen Bonds

(2013) Timothy Clark et al.   AUSTRALIAN JOURNAL OF CHEMISTRY

Halogen Bonding: An Interim Discussion

(2013) Peter Politzer et al.   CHEMPHYSCHEM

Chalcogen Bonding: Experimental and Theoretical Determinations from Electron Density Analysis. Geometrical Preferences Driven by Electrophilic–Nucleophilic Interactions

(2013) Mariya E. Brezgunova et al.   CRYSTAL GROWTH & DESIGN

Halogen Bonds: Benchmarks and Theoretical Analysis

(2013) Sebastian Kozuch et al.   Journal of Chemical Theory and Computation

A comparative study on carbon, boron-nitride, boron-phosphide and silicon-carbide nanotubes based on surface electrostatic potentials and average local ionization energies

(2013) Mehdi D. Esrafili et al.   JOURNAL OF MOLECULAR MODELING

Revealing substitution effects on the strength and nature of halogen-hydride interactions: a theoretical study

(2013) Mehdi D. Esrafili et al.   JOURNAL OF MOLECULAR MODELING

Pnicogen-Bonded Cyclic Trimers (PH2X)3 with X = F, Cl, OH, NC, CN, CH3, H, and BH2

(2013) Ibon Alkorta et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Properties of Complexes H2C═(X)P:PXH2, for X = F, Cl, OH, CN, NC, CCH, H, CH3, and BH2: P···P Pnicogen Bonding at σ-Holes and π-Holes

(2013) Janet E. Del Bene et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A theoretical study of substitution effects on halogen–π interactions

(2013) Mehdi D. Esrafili et al.   MOLECULAR PHYSICS

Halogen bonding and other σ-hole interactions: a perspective

(2013) Peter Politzer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Halogen bonding versuschalcogen and pnicogen bonding: a combined Cambridge structural database and theoretical study

(2012) Antonio Bauzá et al.   CRYSTENGCOMM

Detailed comparison of the pnicogen bond with chalcogen, halogen, and hydrogen bonds

(2012) Steve Scheiner   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds

(2012) Kevin E. Riley et al.   JOURNAL OF MOLECULAR MODELING

Halogen bonding and beyond: factors influencing the nature of CN–R and SiN–R complexes with F–Cl and Cl2

(2012) Peter Politzer et al.   THEORETICAL CHEMISTRY ACCOUNTS

A theoretical investigation on the nature of Cl⋯N and Br⋯N halogen bonds in FArX⋯NCY complexes (X=Cl, Br and Y=H, F, Cl, Br, OH, NH2, CH3 and CN)

(2012) Mehdi D. Esrafili et al.   Computational and Theoretical Chemistry

Perspectives on halogen bonding and other σ-hole interactions: Lex parsimoniae (Occam’s Razor)

(2012) Peter Politzer et al.   Computational and Theoretical Chemistry

31P–31P spin–spin coupling constants for pnicogen homodimers

(2011) Janet E. Del Bene et al.   CHEMICAL PHYSICS LETTERS

Polarization-induced σ-holes and hydrogen bonding

(2011) Matthias Hennemann et al.   JOURNAL OF MOLECULAR MODELING

Halogen bond tunability I: the effects of aromatic fluorine substitution on the strengths of halogen-bonding interactions involving chlorine, bromine, and iodine

(2011) Kevin E. Riley et al.   JOURNAL OF MOLECULAR MODELING

σ-Holes, π-holes and electrostatically-driven interactions

(2011) Jane S. Murray et al.   JOURNAL OF MOLECULAR MODELING

Competition of chalcogen bond, halogen bond, and hydrogen bond in SCSHOX and SeCSeHOX (X=Cl and Br) complexes

(2011) Qing-Zhong Li et al.   Computational and Theoretical Chemistry

Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies

(2010) Felipe A. Bulat et al.   JOURNAL OF MOLECULAR MODELING

Synthesis, crystallographic and theoretical studies of the new Zintl phases Ba2Cd2Pn3 (Pn = As, Sb), and the solid solutions (Ba1–xSrx)2Cd2Sb3and Ba2Cd2(Sb1–xAsx)3

(2009) Bayrammurad Saparov et al.   DALTON TRANSACTIONS

Simultaneous σ-hole and hydrogen bonding by sulfur- and selenium-containing heterocycles

(2008) Jane S. Murray et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Expansion of the σ-hole concept

(2008) Jane S. Murray et al.   JOURNAL OF MOLECULAR MODELING

Blue shifts vs red shifts in σ-hole bonding

(2008) Jane S. Murray et al.   JOURNAL OF MOLECULAR MODELING

σ-hole bonding between like atoms; a fallacy of atomic charges

(2008) Peter Politzer et al.   JOURNAL OF MOLECULAR MODELING