Bonding in Ammonia Borane: An Analysis Based on the Natural Orbitals for Chemical Valence and the Extended Transition State Method (ETS-NOCV)

Mariusz Paweł Mitoraj

doi:10.1021/jp209712s

Bonding in Ammonia Borane: An Analysis Based on the Natural Orbitals for Chemical Valence and the Extended Transition State Method (ETS-NOCV)

The Journal of Physical Chemistry A ◽

10.1021/jp209712s ◽

2011 ◽

Vol 115 (51) ◽

pp. 14708-14716 ◽

Cited By ~ 56

Author(s):

Mariusz Paweł Mitoraj

Keyword(s):

Transition State ◽

Ammonia Borane ◽

Natural Orbitals ◽

State Method

Download Full-text

Theoretical description of halogen bonding – an insight based on the natural orbitals for chemical valence combined with the extended-transition-state method (ETS-NOCV)

Journal of Molecular Modeling ◽

10.1007/s00894-012-1474-4 ◽

2012 ◽

Vol 19 (11) ◽

pp. 4681-4688 ◽

Cited By ~ 28

Author(s):

Mariusz P. Mitoraj ◽

Artur Michalak

Keyword(s):

Transition State ◽

Halogen Bonding ◽

Theoretical Description ◽

Natural Orbitals ◽

State Method

Download Full-text

Theoretical Analysis of the Resonance Assisted Hydrogen Bond Based on the Combined Extended Transition State Method and Natural Orbitals for Chemical Valence Scheme†

The Journal of Physical Chemistry A ◽

10.1021/jp911405e ◽

2010 ◽

Vol 114 (33) ◽

pp. 8581-8590 ◽

Cited By ~ 74

Author(s):

Rafał Kurczab ◽

Mariusz P. Mitoraj ◽

Artur Michalak ◽

Tom Ziegler

Keyword(s):

Hydrogen Bond ◽

Theoretical Analysis ◽

Transition State ◽

Natural Orbitals ◽

Resonance Assisted Hydrogen Bond ◽

State Method

Download Full-text

Multiple Boron−Boron Bonds in Neutral Molecules: An Insight from the Extended Transition State Method and the Natural Orbitals for Chemical Valence Scheme

Inorganic Chemistry ◽

10.1021/ic101576g ◽

2011 ◽

Vol 50 (6) ◽

pp. 2168-2174 ◽

Cited By ~ 59

Author(s):

Mariusz P. Mitoraj ◽

Artur Michalak

Keyword(s):

Transition State ◽

Natural Orbitals ◽

State Method

Download Full-text

Analysis of the Putative Cr–Cr Quintuple Bond in Ar′CrCrAr′ (Ar′ = C6H3-2,6(C6H3-2,6-Pri2)2 Based on the Combined Natural Orbitals for Chemical Valence and Extended Transition State Method

Inorganic Chemistry ◽

10.1021/ic300824u ◽

2012 ◽

Vol 51 (14) ◽

pp. 7794-7800 ◽

Cited By ~ 31

Author(s):

Sylvester Ndambuki ◽

Tom Ziegler

Keyword(s):

Transition State ◽

Natural Orbitals ◽

State Method

Download Full-text

An analysis of unsupported triple and quadruple metal-metal bonds between two homonuclear group 6 transition elements based on the combined natural orbitals for chemical valence and extended transition state method

International Journal of Quantum Chemistry ◽

10.1002/qua.24068 ◽

2012 ◽

Vol 113 (6) ◽

pp. 753-761 ◽

Cited By ~ 9

Author(s):

Sylvester Ndambuki ◽

Tom Ziegler

Keyword(s):

Transition State ◽

Transition Elements ◽

Natural Orbitals ◽

Metal Metal ◽

Group 6 ◽

State Method ◽

Metal Metal Bonds ◽

Metal Bonds

Download Full-text

On the Nature of the Agostic Bond between Metal Centers and β-Hydrogen Atoms in Alkyl Complexes. An Analysis Based on the Extended Transition State Method and the Natural Orbitals for Chemical Valence Scheme (ETS-NOCV)

Organometallics ◽

10.1021/om900203m ◽

2009 ◽

Vol 28 (13) ◽

pp. 3727-3733 ◽

Cited By ~ 115

Author(s):

Mariusz P. Mitoraj ◽

Artur Michalak ◽

Tom Ziegler

Keyword(s):

Transition State ◽

Hydrogen Atoms ◽

Natural Orbitals ◽

Metal Centers ◽

Alkyl Complexes ◽

State Method

Download Full-text

ChemInform Abstract: CARBON MONOXIDE, CARBON MONOSULFIDE, MOLECULAR NITROGEN, PHOSPHORUS TRIFLUORIDE, AND METHYL ISOCYANIDE AS Σ DONORS AND Π ACCEPTORS. A THEORETICAL STUDY BY THE HARTREE-FOCK-SLATER TRANSITION-STATE METHOD

Chemischer Informationsdienst ◽

10.1002/chin.197942085 ◽

1979 ◽

Vol 10 (42) ◽

Author(s):

T. ZIEGLER ◽

A. RAUK

Keyword(s):

Carbon Monoxide ◽

Transition State ◽

Theoretical Study ◽

Molecular Nitrogen ◽

Hartree Fock ◽

Methyl Isocyanide ◽

State Method ◽

Carbon Monosulfide ◽

Nitrogen Phosphorus

Download Full-text

ChemInform Abstract: THEORETICAL STUDY ON THE QUADRUPLE METAL BOND IN D4-D4 BINUCLEAR TETRACARBOXYLATE COMPLEXES OF CHROMIUM, MOLYBDENUM, AND TUNGSTEN BY THE HARTREE-FOCK-SLATER TRANSITION-STATE METHOD

Chemischer Informationsdienst ◽

10.1002/chin.198545256 ◽

1985 ◽

Vol 16 (45) ◽

Author(s):

T. ZIEGLER

Keyword(s):

Transition State ◽

Theoretical Study ◽

Metal Bond ◽

Hartree Fock ◽

State Method ◽

And Tungsten

Download Full-text

The transition state method

Transactions of the Faraday Society ◽

10.1039/tf9383400029 ◽

1938 ◽

Vol 34 ◽

pp. 29 ◽

Cited By ~ 535

Author(s):

E. Wigner

Keyword(s):

Transition State ◽

State Method

Download Full-text

Role of donor‐acceptor functional groups in N 3 P 3 cyclic‐triphosphazene backbone. Unraveling bonding characteristics from natural orbitals within an extended transition state‐natural orbital for the chemical valence scheme

International Journal of Quantum Chemistry ◽

10.1002/qua.26057 ◽

2019 ◽

Vol 120 (1) ◽

Author(s):

Cristian Linares‐Flores ◽

Rodrigo Ramirez‐Tagle ◽

Macarena Rojas‐Poblete ◽

Ramiro Arratia‐Perez ◽

Alvaro Muñoz‐Castro ◽

...

Keyword(s):

Transition State ◽

Functional Groups ◽

Natural Orbital ◽

Natural Orbitals ◽

Donor Acceptor ◽

Bonding Characteristics

Download Full-text