Electronic structures and second hyperpolarizabilities of alkaline earth metal complexes end-capped with NA2 (A = H, Li, Na)
Literature Information
Paramita Banerjee, Prasanta K. Nandi
The ground state structures and NLO properties of a number of alkaline earth metal complexes end-capped with NA2 groups (A = H, Li, Na) are calculated by employing the CAM-B3LYP, wB97XD and B2PLYP functionals along with MP2 and CCSD(T) for 6-311++G(d,p), 6-311++G(3df,3pd), aug-cc-pVTZ, aug-pc-2 and Hypol basis sets. The complexes are found to be significantly stable. The magnitude of second hyperpolarizability enhances appreciably with increase in the number of magnesium and calcium atoms in the chain, which has been indicated by the power law dependence γ = a + bnc with c values ranging from 2.4–4.3 for Mg and 2.4–3.7 for Ca complexes, respectively. The largest second-hyperpolarizability (109 au) is obtained for the complex Ca7(NNa2)2 at the CAM-B3LYP level. The two state model has been used to explain the variation of hyperpolarizabilities.
Related Literature
Direct conversion of carbon nanofibers into diamond nanofibers using nanosecond pulsed laser annealing
Anagh Bhaumik, Jagdish Narayan
DOI: 10.1039/C9CP00063A
Correction: Mutual energy transfer luminescent properties in novel CsGd(MoO4)2:Yb3+,Er3+/Ho3+ phosphors for solid-state lighting and solar cells
Kai Li, Rik Van Deun
DOI: 10.1039/C9CP90014D
Deuterium isotope effect in fluorescence of gaseous oxazine dyes
Matthew Kusinski, Rebecca A. Jockusch
DOI: 10.1039/C8CP05731A
Position-, disorder-, and salt-dependent diffusion in binding-coupled-folding of intrinsically disordered proteins
Xiakun Chu
DOI: 10.1039/C8CP06803H
Kinetics of the reactions of NO3 radical with alkanes
Li Zhou, Mahmoud Idir, Véronique Daële, Abdelwahid Mellouki
DOI: 10.1039/C8CP07675H
Bayesian determination of the effect of a deep eutectic solvent on the structure of lipid monolayers
Karen J. Edler, Stephen C. Parker
DOI: 10.1039/C9CP00203K
Carrier dynamics in highly excited TlInS2: evidence of 2D electron–hole charge separation at parallel layers
Vytautas Grivickas, Patrik Ščajev, Vitalijus Bikbajevas, Olga V. Korolik, Alexander V. Mazanik
DOI: 10.1039/C8CP06209A
A new NMR crystallographic approach to reveal the calcium local structure of atorvastatin calcium
Sean T. Holmes, Wei D. Wang, Guangjin Hou, Cecil Dybowski, Wei Wang
DOI: 10.1039/C8CP07673A
Comparison of hydrogen vacancies in KDP and ADP crystals: a combination of density functional theory calculations and experiment
Tingting Sui, Yafei Lian, Mingxia Xu, Lisong Zhang, Yanlu Li, Xian Zhao, Xinguang Xu, Xun Sun
DOI: 10.1039/C8CP07685E
Graphene–hBN non-van der Waals vertical heterostructures for four- electron oxygen reduction reaction
Pankaj Kumar Rastogi, Krishna Rani Sahoo, Pallavi Thakur, Rahul Sharma, Sumit Bawari, Ramakrishna Podila, Tharangattu N. Narayanan
DOI: 10.1039/C8CP06155F
You might also like
What are the main uses of 4-Nitrophenyl phosphate disodium salt hexahydrate (CAS: 333338-18-4)?
4-Nitrophenyl phosphate disodium salt hexahydrate is primarily used as a substra...
What are the main uses of 2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4)?
2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4) is widely ...
How should 2-Fluoro-4-biphenylcarboxylic acid (CAS: 137045-30-8) be stored?
2-Fluoro-4-biphenylcarboxylic acid should be stored in a cool, dry place at room...
What industries use Prednisolone-21-Carboxylic Acid (CAS: 61549-70-0)?
Prednisolone-21-Carboxylic Acid is primarily used in the pharmaceutical industry...
How should 4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) be stored?
4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) should be stored in a co...
What industries use 4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8)?
4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8) i...
What regulatory guidelines apply to dehydropachymic acid (CAS: 77012-31-8)?
Dehydropachymic acid (CAS: 77012-31-8) is regulated by various agencies. It fall...
What is the market or research trend for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic acid (CAS: 898561-66-5)?
The market and research trends for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic aci...
How should 1,10-Phenanthroline-2,9-dicarbaldehyde (CAS: 57709-62-3) be stored?
1,10-Phenanthroline-2,9-dicarbaldehyde should be stored in a cool, dry place awa...
How is 5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate (CAS: 113952-21-9) typically synthesized?
5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate can be synt...
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.












![S-[2,3-Bis(palmitoyloxy)propyl]-N-[(9H-fluoren-9-ylmethoxy)(hydroxy)methylene]cysteine structure S-[2,3-Bis(palmitoyloxy)propyl]-N-[(9H-fluoren-9-ylmethoxy)(hydroxy)methylene]cysteine structure](https://static.chemtradehub.com/structs/210/210532-98-2-f6a7.webp)

