The dataset of covalent bond lengths resulting from the first-principle calculations

被引：6

作者：

Nikolaienko, Tymofii Yu ^{[1
]}

Chuiko, Valerii S. ^{[1
]}

Bulavin, Leonid A. ^{[1
]}

机构：

[1] Taras Shevchenko Natl Univ Kyiv, Fac Phys, 64-13 Volodymyrska Str, UA-01601 Kiev, Ukraine

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2019年 / 1163卷

关键词：

Ab initio calculations; CLPO analysis; Covalent bond; Bond length; Dataset; MOLECULAR-ORBITAL THEORY; NONCOVALENT INTERACTIONS; CONFORMATIONAL CAPACITY; ELECTRON-DIFFRACTION; CHEMICAL VALENCY; N-OXIDE; CHEMISTRY; PAIR; ANHARMONICITY; LIMITS;

D O I：

10.1016/j.comptc.2019.112508

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The non-empirical dataset of the covalent bond lengths is created via the automated procedure combining geometries of 26050 small closed-shell molecules optimized by one of three DFT methods (B3LYP/6-31G*, PBEh-3c, B97-3c) with the covalent bond graphs recovered from the MP2 first-order density matrices by recently introduced property-oriented orbital localization procedure (CLPO). The dataset (https://dx.doi.org/10.5281/zenodo.2631844) contains the distances between H, B, C, N, O, F, Si, P, S, Cl, Ge, As, Se, Br atoms linked by 213404 single, 38732 double and 5031 triple bonds. The statistical distributions of lengths of the covalent bonds were analyzed for different pairs of chemical elements and the influence of electron delocalization on the bond lengths was studied. The average lengths of the bonds not affected by electron delocalization, obtained from the proposed dataset, have been found to be in good agreement with the average bond lengths derived from the available experimental data in the gas-phase.

引用

页数：10

共 50 条

[1] Hardness of covalent and ionic crystals:: First-principle calculations
Simunek, A
Vackár, J
[J]. PHYSICAL REVIEW LETTERS, 2006, 96 (08)
[2] Comment on "Hardness of covalent and ionic crystals: First-principle calculations"
Liu, Z. Y.
Guo, Xiaoju
He, Julong
Yu, Dongli
Tian, Yongjun
[J]. PHYSICAL REVIEW LETTERS, 2007, 98 (10)
[3] Comment on "Hardness of covalent and ionic crystals:: First-principle calculations" -: Reply
Simunek, Antonin
Vackar, Jiri
[J]. PHYSICAL REVIEW LETTERS, 2007, 98 (10)
[4] The covalent radii derived from the first-principle data
Nikolaienko, Tymofii Yu
Chuiko, Valerii S.
Bulavin, Leonid A.
[J]. MOLECULAR PHYSICS, 2020, 118 (21-22)
[5] First-Principle Calculations of Large Fullerenes
Calaminici, Patrizia
Geudtner, Gerald
Koester, Andreas M.
[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2009, 5 (01) : 29 - 32
[6] Lattice vibration spectrum of GaN from first-principle calculations
Saib, S.
Bouarissa, N.
Rodriguez-Hernandez, P.
Munoz, A.
[J]. SEMICONDUCTOR SCIENCE AND TECHNOLOGY, 2009, 24 (02)
[7] Insights into Degradation of Si Anodes from First-Principle Calculations
Rohrer, Jochen
Albe, Karsten
[J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2013, 117 (37): : 18796 - 18803
[8] Cluster approach in first-principle calculations for ferroelectrics
Kvyatkovskii, OE
[J]. CRYSTALLOGRAPHY REPORTS, 2004, 49 (01) : 4 - 14
[9] First-principle calculations of electronic and ferromagnetic properties of
Zerouali, Asmaa
Mokaddem, Allel
Doumi, Bendouma
Dahmane, Fethallah
Elkeurti, Mohammed
Sayede, Adlane
Tadjer, Abdelkader
[J]. JOURNAL OF COMPUTATIONAL ELECTRONICS, 2016, 15 (04) : 1255 - 1262
[10] Prospects for first-principle calculations of scintillator properties
Derenzo, SE
Weber, MJ
[J]. NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT, 1999, 422 (1-3): : 111 - 118

← 1 2 3 4 5 →