Fluorine spin-spin coupling constants of pentafluorobenzene revisited at the ab initio correlated levels

被引：3

作者：

Ukhanev, Stepan A. ^{[1
]}

Fedorov, Sergei, V ^{[1
]}

Rusakov, Yuriy Y. ^{[1
]}

Rusakova, Irina L. ^{[1
]}

Krivdin, Leonid B. ^{[1
]}

机构：

[1] Russian Acad Sci, Siberian Branch, AE Favorsky Irkutsk Inst Chem, Favorsky St 1, Irkutsk 664033, Russia

来源：

MAGNETIC RESONANCE IN CHEMISTRY | 2022年 / 60卷 / 09期

关键词：

CCSD; computational F-19 NMR; DFT; fluorine spin-spin coupling constants; HF; pentafluorobenzene; SOPPA (CCSD); SPECTRAL-ANALYSIS; CLUSTER SINGLES; FLUOROBENZENES; MODEL; F-19; C-13;

D O I：

10.1002/mrc.5276

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

All possible spin-spin coupling constants, F-19-F-19, F-19-C-13, and F-19-H-1, of pentafluorobenzene were calculated at five different levels of theory, HF, DFT, SOPPA (CCSD), CCSD, and the SOPPA (CCSD)-based composite scheme with taking into account solvent, vibrational, relativistic, and correlation corrections. Most corrections were next to negligible for the long-range couplings but quite essential for the one-bond carbon-fluorine coupling constants. Hartree-Fock calculations were found to be entirely unreliable, while DFT results were comparable in accuracy with the data obtained using the wave function-based methods.

引用

页码：901 / 914

页数：14

共 47 条

[1] The Dalton quantum chemistry program system [J].

Aidas, Kestutis ;

Angeli, Celestino ;

Bak, Keld L. ;

Bakken, Vebjorn ;

Bast, Radovan ;

Boman, Linus ;

Christiansen, Ove ;

Cimiraglia, Renzo ;

Coriani, Sonia ;

Dahle, Pal ;

Dalskov, Erik K. ;

Ekstrom, Ulf ;

Enevoldsen, Thomas ;

Eriksen, Janus J. ;

Ettenhuber, Patrick ;

Fernandez, Berta ;

Ferrighi, Lara ;

Fliegl, Heike ;

Frediani, Luca ;

Hald, Kasper ;

Halkier, Asger ;

Hattig, Christof ;

Heiberg, Hanne ;

Helgaker, Trygve ;

Hennum, Alf Christian ;

Hettema, Hinne ;

Hjertenaes, Eirik ;

Host, Stinne ;

Hoyvik, Ida-Marie ;

Iozzi, Maria Francesca ;

Jansik, Branislav ;

Jensen, Hans Jorgen Aa. ;

Jonsson, Dan ;

Jorgensen, Poul ;

Kauczor, Joanna ;

Kirpekar, Sheela ;

Kjrgaard, Thomas ;

Klopper, Wim ;

Knecht, Stefan ;

Kobayashi, Rika ;

Koch, Henrik ;

Kongsted, Jacob ;

Krapp, Andreas ;

Kristensen, Kasper ;

Ligabue, Andrea ;

Lutnaes, Ola B. ;

Melo, Juan I. ;

Mikkelsen, Kurt V. ;

Myhre, Rolf H. ;

Neiss, Christian .

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2014, 4 (03) :269-284

[2] MANY-BODY PERTURBATION-THEORY AND COUPLED CLUSTER THEORY FOR ELECTRON CORRELATION IN MOLECULES [J].

BARTLETT, RJ .

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1981, 32 :359-401

[3] Optimization of augmentation functions for correlated calculations of spin-spin coupling constants and related properties [J].

Benedikt, Udo ;

Auer, Alexander A. ;

Jensen, Frank .

JOURNAL OF CHEMICAL PHYSICS, 2008, 129 (06)

[4] Coupled cluster theory with emphasis on selected new developments [J].

Christiansen, Ove .

THEORETICAL CHEMISTRY ACCOUNTS, 2006, 116 (1-3) :106-123

[5]

CIZEK J, 1967, J CHEM PHYS, V47, P3976

[6]

Contreras RH, 2013, SCI TECH ATOM MOLEC, P1

[7] Hartree-Fock orbital instability envelopes in highly correlated single-reference wave functions [J].

Crawford, TD ;

Stanton, JF ;

Allen, WD ;

Schaefer, HF .

JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (24) :10626-10632

[8] On the Unexpected Accuracy of the M06L Functional in the Calculation of 1JFC Spin-Spin Coupling Constants [J].

de Giovanetti, Marinella ;

Ferraz Bitencourt, Luis Felipe ;

Cormanich, Rodrigo ;

Sauer, Stephan P. A. .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021, 17 (12) :7712-7723

[9] NMR spectral analysis of second-order 19F-19F, 19F-1H and 13C-19F coupling constants in pentafluorobenzene and tetrafluoro-4-(morpholino)pyridine using ANATOLIA [J].

Edgar, Mark ;

Zeinali, Fatemeh ;

Mojally, Mariam ;

Hughes, Charlotte ;

Riaz, Shahzad ;

Weaver, George W. .

JOURNAL OF FLUORINE CHEMISTRY, 2019, 224 :35-44

[10] Correlated calculations of indirect nuclear spin-spin coupling constants using second-order polarization propagator approximations: SOPPA and SOPPA(CCSD) [J].

Enevoldsen, T ;

Oddershede, J ;

Sauer, SPA .

THEORETICAL CHEMISTRY ACCOUNTS, 1998, 100 (5-6) :275-284

← 1 2 3 4 5 →