The hydrogen-bonded cluster anions Br−···HCCH and I−···HCCH: results of coupled cluster calculations

Literature Information

Publication Date 2001-04-26
DOI 10.1039/B100549I
Impact Factor 3.676
Authors

Hermann Stoll


View Original

Abstract

Large-scale coupled cluster calculations at the CCSD(T) level of approximation have been carried out for the anionic complexes Br−···HCCH and I−···HCCH, both of which have a linear equilibrium structure. The equilibrium dissociation energies (De) are predicted to be 3126 and 2550 cm−1, respectively. Agreement with available experimental data, obtained through predissociation infrared spectroscopy, is very good. In addition, many predictions are made for spectroscopic properties of various isotopomers of the two species. Particular emphasis is given to the effects of vibrational anharmonicity, conveniently expressed by anharmonicity constants Xij and vibration–rotation coupling constants αr. Transition dipole moments were calculated for various stretching vibrational transitions.

Related Literature

Synthesis and reactions of the first fluoroalkylated Ni(ii) N-confused porphyrins

Hua-Wei Jiang, Qing-Yun Chen, Ji-Chang Xiao, Yu-Cheng Gu

2008-09-22 Communication

DOI: 10.1039/B811831K

First synthesis of N-[(aziridin-2-yl)methyl]benzimidazolequinone and analysis of toxicity towards normal and Fanconi anemia cells

Liz O’Donovan, Michael P. Carty, Fawaz Aldabbagh

2008-09-29 Communication

DOI: 10.1039/B814706J

(κ2-P,S)Pt(benzyl) complexes derived from 1/3-PiPr2-2-StBu-indene: facile synthesis of carbanion- and borate-containing zwitterions

Kevin D. Hesp, Robert McDonald, Michael J. Ferguson, Gabriele Schatte, Mark Stradiotto

2008-10-06 Communication

DOI: 10.1039/B813421A

SO2-promoted catalytic N2O removal over iron zeolites

Miguel A. G. Hevia, Sònia Abelló

2008-09-19 Communication

DOI: 10.1039/B811703A

Dendrimer design using CuI-catalyzed alkyne–azide “click-chemistry”

Grégory Franc, Ashok Kakkar

2008-09-17 Feature Article

DOI: 10.1039/B809870K

Deprotonative cadmation of functionalized aromatics

Jean-Martial L’Helgoual’ch, Floris Chevallier, Mitsuhiro Yonehara, Masanobu Uchiyama, Aïcha Derdour, Florence Mongin

2008-09-17 Communication

DOI: 10.1039/B809543D

Covalent surface modification of a metal–organic framework: selective surface engineering viaCuI-catalyzed Huisgen cycloaddition

Tendai Gadzikwa, Guang Lu, Charlotte L. Stern, Scott R. Wilson, Joseph T. Hupp, SonBinh T. Nguyen

2008-10-08 Communication

DOI: 10.1039/B805101A

Back cover

Front/Back Matter

DOI: 10.1039/B817550K

You might also like

Compound Q&A

What are the main uses of 1H-Indazole-6-carbonitrile (CAS: 141290-59-7)?

1H-Indazole-6-carbonitrile finds applications in pharmaceuticals, where it serve...

141290-59-71H-Indazole-6-carbon...
Compound Q&A

How should waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) be handled?

Waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) should be collecte...

2997-85-5Dioctyl (2E)-2-buten...
Compound Q&A

What industries use Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide (CAS: 68291-98-5)?

Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide is primarily used in pharmac...

68291-98-5Sodium [(1,2-benzoxa...
Compound Q&A

Are there alternatives to Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxylate (CAS: 741709-66-0) in synthesis?

Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxyla...

741709-66-0Dimethyl 4-(4,4,5,5-...
Compound Q&A

How should waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) be handled?

Waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) should be manage...

80714-39-22-Fluoro-6-hydrazino...
Compound Q&A

What is 6-Formyl-2-pyridinecarboxylic acid (CAS: 499214-11-8)?

6-Formyl-2-pyridinecarboxylic acid is an organic compound with the molecular for...

499214-11-86-Formyl-2-pyridinec...
900874-91-13-(3,4-dimethoxyphen...
Compound Q&A

How is 9H-Tribenzo[b,d,f]azepine (CAS: 29875-73-8) typically synthesized?

9H-Tribenzo[b,d,f]azepine is typically synthesized via a multi-step process invo...

29875-73-89H-Tribenzo[b,d,f]az...
Compound Q&A

How is 1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (CAS: 1797982-51-4) typically synthesized?

1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxyli...

1797982-51-41-Cyclopropyl-7-etho...
Compound Q&A

How should waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: 671820-52-3) be handled?

Waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: ...

671820-52-3Methyl 3-oxo-1,2,3,4...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.