Most favorable cumulenic structures in iron-capped linear carbon chains are short singlet odd-carbon dications: a theoretical view
Literature Information
Liang Pu, Zhong Zhang, R. Bruce King, Wesley D. Allen
Iron-capped, linear-carbon-chain dications have been investigated at the M06L/DZP level of quantum chemistry in order to determine their structural and electronic properties, focusing on differences between chains containing odd and even numbers of carbon atoms. Such differences result from changes in the electronic states and the acetylenic or cumulenic nature of the carbon chain. Interestingly, the short even-carbon chains exhibit distinct properties, but upon chain lengthening undergo a transition to structures similar to those of odd-carbon chains, with a turning point around [FeC10Fe]2+. On the other hand, the less extensively investigated short odd-carbon chains, such as [FeC5Fe]2+, [FeC7Fe]2+ and [FeC9Fe]2+, due to synthetic difficulty, are predicted to exhibit more exceptional properties than the short even-carbon chains in every aspect, such as excellent back bonding as well as more cumulenic and more nearly linear structures. This theoretical study suggests that more experimental work should be considered on metal-capped, short linear odd-carbon chains as potential building blocks for novel electronic and optical materials.
Related Literature
The origin of the absorption spectra of porphyrin N- and dithiaporphyrin S-oxides in their neutral and protonated states
Torsten Bruhn, Christian Brückner
DOI: 10.1039/C4CP04675G
Laser-induced fast fusion of gold nanoparticle-modified polyelectrolyte microcapsules
Yingjie Wu, Johannes Frueh, Tieyan Si, Helmuth Möhwald, Qiang He
DOI: 10.1039/C4CP05231E
Fullerene-like boron clusters stabilized by an endohedrally doped iron atom: BnFe with n = 14, 16, 18 and 20
Hung Tan Pham, Long Van Duong, My Phuong Pham-Ho, Minh Tho Nguyen
DOI: 10.1039/C4CP04279D
Unraveling the degradation of artificial amide bonds in nylon oligomer hydrolase: from induced-fit to acylation processes
Takeshi Baba, Mauro Boero, Katsumasa Kamiya, Hiroyuki Ando, Seiji Negoro, Masayoshi Nakano
DOI: 10.1039/C4CP04419C
ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials
Md Mahbubul Islam, Alireza Ostadhossein, Oleg Borodin, A. Todd Yeates, William W. Tipton, Richard G. Hennig, Nitin Kumar, Adri C. T. van Duin
DOI: 10.1039/C4CP04532G
Formation of complex organic molecules in methanol and methanol–carbon monoxide ices exposed to ionizing radiation – a combined FTIR and reflectron time-of-flight mass spectrometry study
Surajit Maity, Ralf I. Kaiser, Brant M. Jones
DOI: 10.1039/C4CP04149F
Negative isotope effect for charge transport in acenes and derivatives – a theoretical conclusion
Yuqian Jiang, Qian Peng, Hua Geng, He Ma, Zhigang Shuai
DOI: 10.1039/C4CP04826A
Effect of the borax mass and pre-spray medium temperature on droplet size and velocity vector distributions of intermittently sprayed starchy solutions
Muhammad Yasin Naz, Shaharin Anwar Sulaiman, Bambang Ariwahjoedi
DOI: 10.1039/C4CP04378B
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.











![4-{2-[4-(2-Methyl-2-propanyl)phenyl]ethoxy}quinazoline structure 4-{2-[4-(2-Methyl-2-propanyl)phenyl]ethoxy}quinazoline structure](https://static.chemtradehub.com/structs/120/120928-09-8-d3db.webp)


