Hydration of a cationic amide group: a ZEKE spectroscopic study of trans-formanilide–H2OElectronic supplementary information (ESI) available: Ab initio CASSCF/cc-pVDZ geometry parameters of t-FA–H2ONH in the S0, S1 and D0 states (Table S1), CASSCF/cc-pVDZ charges of t-FA–H2ONH in the S0, S1 and D0 states (Table S2), CASSCF/cc-pVDZ harmonic frequencies for the S0, S1 and D0 of t-FA–H2ONH up to 1000 cm–1 (Table S3). See http://www.rsc.org/suppdata/cp/b2/b200125j/

Susanne Ullrich; Xin Tong; György Tarczay; Caroline E. H. Dessent; Klaus Müller-Dethlefs

doi:10.1039/b200125j

Hydration of a cationic amide group: a ZEKE spectroscopic study of trans-formanilide–H2OElectronic supplementary information (ESI) available: Ab initio CASSCF/cc-pVDZ geometry parameters of t-FA–H2ONH in the S0, S1 and D0 states (Table S1), CASSCF/cc-pVDZ charges of t-FA–H2ONH in the S0, S1 and D0 states (Table S2), CASSCF/cc-pVDZ harmonic frequencies for the S0, S1 and D0 of t-FA–H2ONH up to 1000 cm–1 (Table S3). See http://www.rsc.org/suppdata/cp/b2/b200125j/

Physical Chemistry Chemical Physics ◽

10.1039/b200125j ◽

2002 ◽

Vol 4 (13) ◽

pp. 2897-2903 ◽

Cited By ~ 10

Author(s):

Susanne Ullrich ◽

Xin Tong ◽

György Tarczay ◽

Caroline E. H. Dessent ◽

Klaus Müller-Dethlefs

Keyword(s):

Spectroscopic Study ◽

Ab Initio ◽

Amide Group ◽

Supplementary Information ◽

Harmonic Frequencies ◽

Group A

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Quantum free energies of the conformers of glycine on an ab initio potential energy surfaceElectronic supplementary information (ESI) available: Calculated harmonic frequencies of the glycine conformers. See http://www.rsc.org/suppdata/cp/b3/b314644h/

Physical Chemistry Chemical Physics ◽

10.1039/b314644h ◽

2004 ◽

Vol 6 (10) ◽

pp. 2563 ◽

Cited By ~ 40

Author(s):

Thomas F. Miller, III ◽

David C. Clary

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Supplementary Information ◽

Free Energies ◽

Harmonic Frequencies

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Free jet rotational spectrum of propylene oxide–krypton and modelling and ab initio calculations for propylene oxide–rare gas dimersElectronic supplementary information (ESI) available: Tables S1 and S2: Experimental transition frequencies of PRO⋯84Kr and PRO⋯86Kr complexes. See http://www.rsc.org/suppdata/cp/b3/b300386h/

Physical Chemistry Chemical Physics ◽

10.1039/b300386h ◽

2003 ◽

Vol 5 (7) ◽

pp. 1359-1364 ◽

Cited By ~ 14

Author(s):

Susana Blanco ◽

Sonia Melandri ◽

Assimo Maris ◽

Walther Caminati ◽

Biagio Velino ◽

...

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Propylene Oxide ◽

Supplementary Information ◽

Rare Gas ◽

Rotational Spectrum ◽

Free Jet ◽

Experimental Transition

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Pyrrolizin-3-one and its 1,2-dihydro derivative: structures of the free molecules determined by electron diffraction and ab initio calculations and in the crystal by X-ray diffractionElectronic supplementary information (ESI) available: further experimental data. See http://www.rsc.org/suppdata/p2/b1/b102475m/

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/b102475m ◽

2001 ◽

pp. 2195-2201 ◽

Cited By ~ 4

Author(s):

Frank Blockhuys ◽

Sarah L. Hinchley ◽

Heather E. Robertson ◽

Alexander J. Blake ◽

Hamish McNab ◽

...

Keyword(s):

Experimental Data ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Supplementary Information ◽

X Ray ◽

Dihydro Derivative ◽

Free Molecules

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Bis-heteroleptic ruthenium(II) complex with 2-picolinamide: Synthesis, crystal structures, and spectroscopic study for anion recognition using the amide group

Inorganica Chimica Acta ◽

10.1016/j.ica.2018.10.060 ◽

2019 ◽

Vol 486 ◽

pp. 304-313 ◽

Cited By ~ 1

Author(s):

Mari Toyama ◽

Yudai Fujii ◽

Mika Endo

Keyword(s):

Spectroscopic Study ◽

Crystal Structures ◽

Anion Recognition ◽

Amide Group

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Potential energy and free energy surfaces of the formic acid dimer: Correlated ab initio calculations and molecular dynamics simulationsElectronic supplementary information (ESI) available: Optimised geometries of the structures in Tables 1 and 2. See http://www.rsc.org/suppdata/cp/b1/b110872g/

Physical Chemistry Chemical Physics ◽

10.1039/b110872g ◽

2002 ◽

Vol 4 (11) ◽

pp. 2119-2122 ◽

Cited By ~ 39

Author(s):

Jana Chocholoušová ◽

Jaroslav Vacek ◽

Pavel Hobza

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Potential Energy ◽

Formic Acid ◽

Ab Initio Calculations ◽

Ab Initio ◽

Supplementary Information ◽

Energy Surfaces

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A fully extended tetrapeptide consisting of natural amino acidsElectronic supplementary information (ESI) available: details of the crystallographic work, ab initio calculations (including coordinates) and data base searches. See http://www.rsc.org/suppdata/cc/b2/b208306j/

Chemical Communications ◽

10.1039/b208306j ◽

2002 ◽

pp. 2812-2813 ◽

Cited By ~ 12

Author(s):

Henrik Birkedal ◽

Dieter Schwarzenbach ◽

Philip Pattison

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Data Base ◽

Supplementary Information

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Combined Mass Spectrometric and ab Initio Study of the Point Contacts between 9-Methyladenine and the Amide Group

The Journal of Physical Chemistry A ◽

10.1021/jp000755s ◽

2000 ◽

Vol 104 (39) ◽

pp. 8965-8971 ◽

Cited By ~ 2

Author(s):

I. Galetich ◽

S. G. Stepanian ◽

V. Shelkovsky ◽

M. Kosevich ◽

Yu. P. Blagoi ◽

...

Keyword(s):

Ab Initio ◽

Mass Spectrometric ◽

Amide Group ◽

Ab Initio Study ◽

Point Contacts

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Comparison of Fundamental and Harmonic Frequencies of First-Row Closed-Shell Diatomics Calculated Using Full ab Initio Methods and Composite Methods

The Journal of Physical Chemistry A ◽

10.1021/jp035924y ◽

2004 ◽

Vol 108 (10) ◽

pp. 1826-1829 ◽

Cited By ~ 1

Author(s):

Ryan P. A. Bettens

Keyword(s):

Ab Initio ◽

Closed Shell ◽

Ab Initio Methods ◽

Harmonic Frequencies ◽

Composite Methods

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Comparison of the Hydrogen Bond Interaction Dynamics in the Guanine and Cytosine Crystals: Ab Initio Molecular Dynamics and Spectroscopic Study

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b09655 ◽

2019 ◽

Vol 123 (50) ◽

pp. 10757-10763 ◽

Cited By ~ 1

Author(s):

Mateusz Z. Brela ◽

Oskar Klimas ◽

Ewa Surmiak ◽

Marek Boczar ◽

Takahito Nakajima ◽

...

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bond ◽

Spectroscopic Study ◽

Ab Initio ◽

Ab Initio Molecular Dynamics ◽

Hydrogen Bond Interaction ◽

Interaction Dynamics ◽

Bond Interaction

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Conformational isomerism of the amide group - a review of the IR and NMR spectroscopic evidence

Journal of Molecular Structure ◽

10.1016/0022-2860(70)87017-x ◽

1970 ◽

Vol 5 (1-2) ◽

pp. 1-19 ◽

Cited By ~ 78

Author(s):

H.E. Hallam ◽

Christine M. Jones

Keyword(s):

Amide Group ◽

Conformational Isomerism ◽

Spectroscopic Evidence ◽

Group A

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