Cyanide orientational ordering and copper electric field gradients in CuCN·N2H4
Literature Information
Pedro M. Aguiar, Scott Kroeker
The measurement of residual dipolar coupling in 13C and 15N MAS spectra of CuCN·N2H4 allows for the extraction of 63/65Cu quadrupole coupling constants (CQ(63Cu) = 26 ± 4 MHz). Ab initio calculations were employed to determine electric field gradient and chemical shielding tensor orientations, which proved essential for the reliable analyses of residual dipolar coupled 13C and 15N MAS spectra. The 1J(63Cu,13C) and 1J(63Cu,15N) couplings (590 and −120 Hz, respectively) indicate that the cyanide ligands are static and their magnitudes reflect the deviation of the C–Cu–N angle when compared with other copper cyanides. The observed 13C and 15N spectra are most compatible with a structural model wherein the cyanides are fully orientationally ordered: [–Cu–C–N–Cu–C–N–].
Related Literature
High permeability and salt rejection reverse osmosis by a zeolite nano-membrane
Yilun Liu
DOI: 10.1039/C3CP43854F
Investigation on the electronic structure of BN nanosheets synthesized via carbon-substitution reaction: the arrangement of B, N, C and O atoms
Lijia Liu, Tsun-Kong Sham, Weiqiang Han
DOI: 10.1039/C3CP50498K
Modeling CO2reduction on Pt(111)
Chuan Shi, Christopher P. O'Grady, Andrew A. Peterson, Heine A. Hansen
DOI: 10.1039/C3CP50645B
Spectroscopic and theoretical investigations of adenosine 5′-diphosphate and adenosine 5′-triphosphate dianions in the gas phase
Paul E. Crider, Matthias Vonderach, Patrick Weis
DOI: 10.1039/C2CP43808A
Probing micro-solvation in “numbers”: the case of neutral dipeptides in water
Panteleimon G. Takis, Konstantinos D. Papavasileiou, Loukas D. Peristeras, Vasilios S. Melissas, Anastassios N. Troganis
DOI: 10.1039/C3CP44606A
Interaction of CO2 with oxygen adatoms on rutile TiO2(110)
Xiao Lin, Zhi-Tao Wang, Igor Lyubinetsky, Bruce D. Kay, Zdenek Dohnálek
DOI: 10.1039/C3CP44040K
Stability and physical properties of a tri-ring based porous g-C4N3 sheet
Xiaowei Li, Shunhong Zhang, Qian Wang
DOI: 10.1039/C3CP44660C
Fast phase formation of double-filled p-type skutterudites by ball-milling and hot-pressing
Qing Jie, Hengzhi Wang, Weishu Liu, Hui Wang, Gang Chen, Zhifeng Ren
DOI: 10.1039/C3CP50327E
Origin of electrolyte-dopant dependent sulfur poisoning of SOFC anodes
ZhenHua Zeng, Mårten E. Björketun, Sune Ebbesen, Mogens B. Mogensen, Jan Rossmeisl
DOI: 10.1039/C3CP51099A
Potential energy surfaces for ground and excited electronic states of the CF3I molecule and their relevance to its A-band photodissociation
Aleksey B. Alekseyev, Heinz-Peter Liebermann, Robert J. Buenker
DOI: 10.1039/C3CP44237C
You might also like
What precautions should be taken when handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3)?
When handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3), it ...
What precautions should be taken when handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9)?
When handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9), it...
How should waste containing 2-[2-(2-Methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (CAS: 62921-74-8) be handled?
Waste containing this compound (CAS: 62921-74-8) should be handled according to ...
How should waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate be handled?
Waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate should be collected i...
How is 5-({4-[(2S,4R)-4-Hydroxy-2-methyltetrahydro-2H-pyran-4-yl]-2-thienyl}sulfanyl)-1-methyl-1,3-dihydro-2H-indol-2-one (CAS: 166882-70-8) typically synthesized?
This compound can be synthesized using a multi-step process involving the conjug...
Are there alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid (CAS: 7312-27-8) in synthesis?
There are several alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid in syn...
How should Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84-9) be stored?
Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84...
How should waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) be handled?
Waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) should be coll...
How is Methyl 5-iodo-2-methylbenzoate (CAS: 103440-54-6) typically synthesized?
Methyl 5-iodo-2-methylbenzoate can be synthesized through the iodination of meth...
How is 5-Chloro[1,2,4]triazolo[1,5-a]pyridine (CAS: 1427399-34-5) typically synthesized?
5-Chloro[1,2,4]triazolo[1,5-a]pyridine is commonly synthesized via the condensat...
Source Journal
Physical Chemistry Chemical Physics

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.














