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1

Theoretical study of the HXYH dimers (X, Y = O, S, Se). Hydrogen bonding and chalcogen–chalcogen interactions

Sánchez-Sanz, Goar, Alkorta, Ibon, Elguero, José

Journal:

Molecular Physics

Year:

2011

Language:

english

File:

PDF, 251 KB

english, 2011

2

Structures, Binding Energies, and Spin–Spin Coupling Constants of Geometric Isomers of Pnicogen Homodimers (PHFX) 2 , X = F, Cl, CN, CH 3 , NC

Del Bene, Janet E., Alkorta, Ibon, Sanchez-Sanz, Goar, Elguero, José

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 777 KB

english, 2012

3

Improvement of Anion Transport Systems by Modulation of Chalcogen Interactions: The Influence of Solvent

Sánchez-Sanz, Goar, Trujillo, Cristina

Journal:

Journal of Physical Chemistry A

Year:

2018

Language:

english

File:

PDF, 999 KB

english, 2018

4

Isomerisation of vinyl sulfones for the stereoselective synthesis of vinyl azides

Collins, Niall, Connon, Robert, Sanchez-Sanz, Goar, Evans, Paul

Journal:

European Journal of Organic Chemistry

Year:

2020

File:

PDF, 1.55 MB

2020

5

Intermolecular Weak Interactions in HTeXH Dimers (X=O, S, Se, Te): Hydrogen Bonds, Chalcogen–Chalcogen Contacts and Chiral Discrimination

Dr. Goar Sánchez-Sanz, Dr. Cristina Trujillo, Prof. Ibon Alkorta, Prof. José Elguero

Journal:

Year:

2012

Language:

english

File:

PDF, 378 KB

english, 2012

6

Ionization potentials and dissociation energies of neutral, singly and doubly charged Cn fullerenes from n = 20 to 70

Sergio Díaz-Tendero, Goar Sánchez, Manuel Alcamí, Fernando Martín

Journal:

International Journal of Mass Spectrometry

Year:

2006

Language:

english

File:

PDF, 431 KB

english, 2006

7

Size dependence of ionization potentials and dissociation energies for neutral and singly-charged Cn fullerenes (n = 40–70)

Goar Sánchez, Sergio Díaz-Tendero, Manuel Alcamí, Fernando Martín

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 121 KB

english, 2005

8

Energy level shifts in two-step spin–orbit coupling ab initio calculations

Goar Sánchez-Sanz, Zoila Barandiarán, Luis Seijo

Journal:

Chemical Physics Letters

Year:

2010

Language:

english

File:

PDF, 334 KB

english, 2010

9

Competition and Interplay between σ-Hole and π-Hole Interactions: A Computational Study of 1:1 and 1:2 Complexes of Nitryl Halides (O 2 NX) with Ammonia

Solimannejad, Mohammad, Ramezani, Vahid, Trujillo, Cristina, Alkorta, Ibon, Sánchez-Sanz, Goar, Elguero, José

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 829 KB

english, 2012

10

FCl:PCX Complexes: Old and New Types of Halogen Bonds

Alkorta, Ibon, Sanchez-Sanz, Goar, Elguero, José, Del Bene, Janet E.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.32 MB

english, 2012

11

The structure of glibenclamide in the solid state

Dionisia Sanz, Rosa M. Claramunt, Ibon Alkorta, Goar Sánchez-Sanz, José Elguero

Journal:

Magnetic Resonance in Chemistry

Year:

2012

Language:

english

File:

PDF, 581 KB

english, 2012

12

A theoretical study of 1:1 and 1:2 complexes of acetylene with nitrosyl hydride

Mohammad Solimannejad, Masumeh Gharabaghi, Ibon Alkorta, Goar Sánchez-Sanz

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 479 KB

english, 2012

13

A theoretical study of six-membered rings containing the –N=S–S=N– motif

Alkorta, Ibon, Azofra, Luis Miguel, Sánchez-Sanz, Goar, Elguero, José

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 551 KB

english, 2012

14

A theoretical reappraisal of the cyclol hypothesis

Ibon Alkorta, Goar Sánchez-Sanz, Cristina Trujillo, Luis Miguel Azofra, José Elguero

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 517 KB

english, 2012

15

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

Janet E. Del Bene, Ibon Alkorta, Goar Sanchez-Sanz, José Elguero

Journal:

Chemical Physics Letters

Year:

2011

Language:

english

File:

PDF, 378 KB

english, 2011

16

Variations in the structures and binding energies of binary complexes with HBO

Janet E. Del Bene, Ibon Alkorta, Goar Sanchez-Sanz, José Elguero

Journal:

Chemical Physics Letters

Year:

2012

Language:

english

File:

PDF, 430 KB

english, 2012

17

Homo- and heterochiral dimers (PHFX)2, X = Cl, CN, CH3, NC: To what extent do they differ?

Janet E. Del Bene, Goar Sanchez-Sanz, Ibon Alkorta, José Elguero

Journal:

Chemical Physics Letters

Year:

2012

Language:

english

File:

PDF, 341 KB

english, 2012

18

The tautomeric structures of 3(5),3′(5′)-azopyrazole [(E)-1,2-di(1H-pyrazol-3(5)-yl)diazene)]: The combined use of NMR and electronic spectroscopies with DFT calculations

Pablo López-Tarifa, Goar Sánchez-Sanz, Ibon Alkorta, José Elguero, Dionisia Sanz, Almudena Perona, Rosa M. Claramunt

Journal:

Journal of Molecular Structure

Year:

2012

Language:

english

File:

PDF, 1.22 MB

english, 2012

19

A theoretical study of the conformation of 2,2′-bifuran, 2,2′-bithiophene, 2,2′-bitellurophene and mixed derivatives: Chalcogen–chalcogen interactions or dipole–dipole effects?

Goar Sánchez-Sanz, Ibon Alkorta, José Elguero

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 341 KB

english, 2011

20

Electron density shift description of non-bonding intramolecular interactions

Goar Sánchez-Sanz, Cristina Trujillo, Ibon Alkorta, José Elguero

Journal:

Computational and Theoretical Chemistry

Year:

2012

Language:

english

File:

PDF, 1.28 MB

english, 2012

21

Thermodynamic and hydrogen-bond basicity of phosphine oxides: Effect of the ring strain

Cristina Trujillo, Goar Sánchez-Sanz, Ibon Alkorta, José Elguero

Journal:

Computational and Theoretical Chemistry

Year:

2012

Language:

english

File:

PDF, 846 KB

english, 2012

22

A theoretical NMR study of the structure of benzynes and some of their carbocyclic and heterocyclic analogs

Goar Sánchez-Sanz, Ibon Alkorta, Cristina Trujillo, José Elguero

Journal:

Year:

2012

Language:

english

File:

PDF, 1.27 MB

english, 2012

23

Energy Shift of the 4 f 13 6 s 1 Excited States of Yb 2+ from Gas Phase to the CsCaBr 3 Solid

Sánchez-Sanz, Goar, Seijo, Luis, Barandiarán, Zoila

Journal:

Spectroscopy Letters

Year:

2010

Language:

english

File:

PDF, 476 KB

english, 2010

24

Weak interactions between hypohalous acids and dimethylchalcogens

Sánchez-Sanz, Goar, Trujillo, Cristina, Alkorta, Ibon, Elguero, José

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.20 MB

english, 2012

25

Exploring (NH 2 F) 2 , H 2 FP:NFH 2 , and (PH 2 F) 2 Potential Surfaces: Hydrogen Bonds or Pnicogen Bonds?

Alkorta, Ibon, Sánchez-Sanz, Goar, Elguero, José, Del Bene, Janet E.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.19 MB

english, 2013

26

Isomerization barriers in bis(4H-thiopyran) and in bithioxanthenes

Goar Sánchez-Sanz, Ibon Alkorta, José Elguero

Journal:

Year:

2011

Language:

english

File:

PDF, 526 KB

english, 2011

27

Multinuclear NMR Characterization of Cyanuric Fluoride (2,4,6-Trifluoro-1,3,5-triazine)

Fresno, Nieves, Pérez-Fernández, Ruth, Luisa Jimeno, M., Alkorta, Ibon, Sánchez-Sanz, Goar, Elguero, José, Del Bene, Janet E.

Journal:

Journal of Heterocyclic Chemistry

Year:

2012

Language:

english

File:

PDF, 116 KB

english, 2012

28

Cation–π vs. π–π interactions: Complexes of 2-pyridinylguanidinium derivatives and aromatic systems

Brendan Kelly, Goar Sánchez-Sanz, Fernando Blanco, Isabel Rozas

Journal:

Computational and Theoretical Chemistry

Year:

2012

Language:

english

File:

PDF, 1.48 MB

english, 2012

29

Phosphorus As a Simultaneous Electron-Pair Acceptor in Intermolecular P···N Pnicogen Bonds and Electron-Pair Donor to Lewis Acids

Del Bene, Janet E., Alkorta, Ibon, Sánchez-Sanz, Goar, Elguero, José

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.48 MB

english, 2013

30

Linear free energy relationships in halogen bonds

Alkorta, Ibon, Sánchez-Sanz, Goar, Elguero, José

Journal:

Year:

2013

Language:

english

File:

PDF, 690 KB

english, 2013

31

Ab Initio Study of Cooperative Effects in Complexes X:HBO:Z, with X, Z=LiH, HNC, HF, HCN, HCl, ClF, and HBO: Structures, Binding Energies, and Spin-Spin Coupling Constants across Intermolecular Bonds

Del Bene, Janet Elaine, Alkorta, Ibon, Sánchez-Sanz, Goar, Elguero, José

Journal:

Zeitschrift für Physikalische Chemie

Year:

2013

Language:

english

File:

PDF, 437 KB

english, 2013

32

Solvent effects on guanidinium-anion interactions and the problem of guanidinium Y-aromaticity

Rozas, Isabel, Sánchez-Sanz, Goar, Alkorta, Ibon, Elguero, José

Journal:

Journal of Physical Organic Chemistry

Year:

2013

Language:

english

File:

PDF, 542 KB

english, 2013

33

Influence of Hydrogen Bonds on the P···P Pnicogen Bond

Alkorta, Ibon, Sánchez-Sanz, Goar, Elguero, José, Del Bene, Janet E.

Journal:

Journal of Chemical Theory and Computation

Year:

2012

Language:

english

File:

PDF, 1018 KB

english, 2012

34

Resonance assisted hydrogen bonds in open-chain and cyclic structures of malonaldehyde enol: A theoretical study

Trujillo, Cristina, Sánchez-Sanz, Goar, Alkorta, Ibon, Elguero, José, Mó, Otilia, Yáñez, Manuel

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 1.26 MB

english, 2013

35

A theoretical study on the aromaticity of benzene and related derivatives incorporating a C–CC–C fragment

Sánchez-Sanz, Goar, Trujillo, Cristina, Rozas, Isabel, Elguero, José

Journal:

Year:

2013

Language:

english

File:

PDF, 1.06 MB

english, 2013

36

Orthogonal interactions between nitryl derivatives and electron donors: pnictogen bonds

Sánchez-Sanz, Goar, Trujillo, Cristina, Solimannejad, Mohammad, Alkorta, Ibon, Elguero, José

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 4.11 MB

english, 2013

37

A theoretical investigation of the mechanism of formation of a simplified analog of the green fluorescent protein (GFP) from a peptide model

Cristina Trujillo, Goar Sánchez-Sanz, Ibon Alkorta, José Elguero

Journal:

Structural Chemistry

Year:

2013

Language:

english

File:

PDF, 459 KB

english, 2013

38

Non-Covalent Interactions: Complexes of Guanidinium with DNA and RNA Nucleobases

Blanco, Fernando, Kelly, Brendan, Sánchez-Sanz, Goar, Trujillo, Cristina, Alkorta, Ibon, Elguero, Jose, Rozas, Isabel

Journal:

Journal of Physical Chemistry B

Year:

2013

Language:

english

File:

PDF, 3.28 MB

english, 2013

39

An NMR and Computational Study of Azolo[ a ]pyrimidines with Special Emphasis on Pyrazolo[1,5- a ]pyrimidines

Aggarwal, Ranjana, Kumar, Virender, Singh, Gulshan, Sanz, Dionisia, Claramunt, Rosa M., Alkorta, Ibon, Sánchez-Sanz, Goar, Elguero, José

Journal:

Journal of Heterocyclic Chemistry

Year:

2015

Language:

english

File:

PDF, 1.05 MB

english, 2015

40

Intermolecular spin–spin coupling constants between 31P atoms

Sanz, Dionisia, Claramunt, Rosa M., Mathey, François, Alkorta, Ibon, Sánchez-Sanz, Goar, Elguero, José

Journal:

Comptes Rendus Chimie

Year:

2013

Language:

english

File:

PDF, 1.08 MB

english, 2013

41

Interplay of F–H ... F Hydrogen Bonds and P ... N Pnicogen Bonds

Del Bene, Janet E., Alkorta, Ibon, Sánchez-Sanz, Goar, Elguero, José

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.36 MB

english, 2012

42

Intramolecular pnicogen interactions in phosphorus and arsenic analogues of proton sponges

Sánchez-Sanz, Goar, Trujillo, Cristina, Alkorta, Ibon, Elguero, José

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.54 MB

english, 2014

43

Guanidine Complexes of Platinum: A Theoretical Study

Marin-Luna, Marta, Sanchez-Sanz, Goar, O’Sullivan, Patrick, Rozas, Isabel

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 641 KB

english, 2014

44

Theoretical study of cyanophosphines: Pnicogen vs. dipole–dipole interactions

Sánchez-Sanz, Goar, Trujillo, Cristina, Alkorta, Ibon, Elguero, José

Journal:

Computational and Theoretical Chemistry

Year:

2015

Language:

english

File:

PDF, 1.62 MB

english, 2015

45

Divergent Pathways and Competitive Mechanisms of Metathesis Reactions between 3-Arylprop-2-ynyl Esters and Aldehydes: An Experimental and Theoretical Study

Trujillo, Cristina, Sánchez-Sanz , Goar, Karpavičienė, Ieva, Jahn, Ullrich, Čikotienė, Inga, Rulíšek, Lubomír

Journal:

Chemistry - A European Journal

Year:

2014

Language:

english

File:

PDF, 1.19 MB

english, 2014

46

Structures, Energies, Bonding, and NMR Properties of Pnicogen Complexes H 2 XP:NXH 2 (X ═ H, CH 3 , NH 2 , OH, F, Cl)

Del Bene, Janet E., Alkorta, Ibon, Sanchez-Sanz, Goar, Elguero, José

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.42 MB

english, 2011

47

Pnicogen Bonds between X═PH 3 (X = O, S, NH, CH 2 ) and Phosphorus and Nitrogen Bases

Alkorta, Ibon, Sánchez-Sanz, Goar, Elguero, José, Del Bene, Janet E.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.86 MB

english, 2014

48

Simultaneous Interactions of Anions and Cations with Cyclohexane and Adamantane: Aliphatic Cyclic Hydrocarbons as Charge Insulators

Trujillo, Cristina, Sánchez-Sanz, Goar, Alkorta, Ibon, Elguero, José

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.99 MB

english, 2011

49

A Computational Study on 3-Azonia-, 3-Phosphonia-, and 3-Arsoniaspiro[2.2]pentanes and Related Three-Membered Heterocycles

Trujillo, Cristina, Sánchez-Sanz, Goar, Alkorta, Ibon, Elguero, José

Journal:

Year:

2014

Language:

english

File:

PDF, 1.15 MB

english, 2014

50

Effective Hamiltonian parameters for ab initio energy-level calculations of SrCl 2 :Yb 2+ and CsCaBr 3 :Yb 2+

Salkeld, Alexander J, Reid, Michael F, Wells, Jon-Paul R, Sánchez-Sanz, Goar, Seijo, Luis, Barandiarán, Zoila

Journal:

Journal of Physics Condensed Matter

Year:

2013

Language:

english

File:

PDF, 303 KB

english, 2013