Molecular Single‐Bond Covalent Radii for Elements 1–118

Chemistry - A European Journal - Tập 15 Số 1 - Trang 186-197 - 2009
Pekka Pyykkö1, Michiko Atsumi1
1Department of Chemistry, University of Helsinki, P.O.B. 55 (A.I. Virtasen aukio 1), 00014 Helsinki (Finland),

Tóm tắt

Abstract

A self‐consistent system of additive covalent radii, R(AB)=r(A) + r(B), is set up for the entire periodic table, Groups 1–18, Z=1–118. The primary bond lengths, R, are taken from experimental or theoretical data corresponding to chosen group valencies. All r(E) values are obtained from the same fit. Both E–E, E–H, and E–CH3 data are incorporated for most elements, E. Many E–E′ data inside the same group are included. For the late main groups, the system is close to that of Pauling. For other elements it is close to the methyl‐based one of Suresh and Koga [J. Phys. Chem. A 2001, 105, 5940] and its predecessors. For the diatomic alkalis MM′ and halides XX′, separate fits give a very high accuracy. These primary data are then absorbed with the rest. The most notable exclusion are the transition‐metal halides and chalcogenides which are regarded as partial multiple bonds. Other anomalies include H2 and F2. The standard deviation for the 410 included data points is 2.8 pm.

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Tài liệu tham khảo

Pauling L., 1945, The Nature of the Chemical Bond

Pauling L., 1960, The Nature of the Chemical Bond

10.1073/pnas.83.11.3569

E. Fluck K. G. Heumann Periodensystem der Elemente 3rd ed. Wiley‐VCH Weinheim 2002.

Alcock N. W., 1990, Bonding and Structure

10.1021/jp010432b

10.1080/14786440808636111

Wasastjerna J. A., 1923, Comm. Phys.‐Math. Soc. Sci. Fennica, 1, 38

10.1107/S0567740869003220

10.1107/S0567739476001551

Batsanov S. S., 1998, Russian J. Inorg. Chem., 43, 437

1998, Zh. Neorg. Khim., 43, 501

S. S. Batsanov Structural Chemistry. Facts and Trends (in Russian) Dialog MGU Moscow 2000 p. 145;

S. S. Batsanov Experimental Foundations of Structural Chemistry Moscow University Press Moscow2008 p. 265.

Batsanov S. S., 2002, Zh. Neorg. Khim., 47, 1112

10.1039/b801115j

10.1002/chem.200401299

10.1016/0301-0104(78)80041-X

10.1007/s00214-003-0441-7

10.1021/ic702399u

Korek M., 2000, Can. J. Phys., 78, 977, 10.1139/p00-074

Sanderson R. T., 1967, Inorganic Chemistry, 74

10.1016/0009-2614(81)85315-8

10.1524/zkri.1934.87.1.205

10.1021/ja01846a007

10.1039/b410521b

10.1023/A:1022491700274

10.1088/0953-4075/39/19/S07

10.1016/0009-2614(81)85495-4

10.1126/science.1150856

10.1002/chem.200700558

P. Pyykkö J. Chem. Soc. Faraday Trans. 21979 275 1256–1276.

10.1021/cr970115u

10.1002/chem.200400621

10.1021/ja01186a043

10.1016/0009-2614(95)01159-7

10.1038/35022551

10.1021/ja044955j

Pyykkö P., 1979, J. Chem. Res. Synop., 1979, 380

10.1002/ange.19840960405

10.1002/anie.198402721

10.1063/1.478814

10.1021/jp982735k

10.1021/jp050736o

10.1002/ange.19820941002

10.1002/anie.198207110

10.1016/S0277-5387(00)86876-X

10.1021/ic951397o

10.1063/1.2778681

10.1073/pnas.73.12.4290

10.1016/j.ica.2004.11.007

M. J. Frisch G. W. Trucks H. B. Schlegel G. E. Scuseria M. A. Robb J. R. Cheeseman J. A. Montgomery  Jr. T. Vreven K. N. Kudin J. C. Burant J. M. Millam S. S. Iyengar J. Tomasi V. Barone B. Mennucci M. Cossi G. Scalmani N. Rega G. A. Petersson H. Nakatsuji M. Hada M. Ehara K. Toyota R. Fukuda J. Hasegawa M. Ishida T. Nakajima Y. Honda O. Kitao H. Nakai M. Klene X. Li J. E. Knox H. P. Hratchian J. B. Cross V. Bakken C. Adamo J. Jaramillo R. Gomperts R. E. Stratmann O. Yazyev A. J. Austin R. Cammi C. Pomelli J. W. Ochterski P. Y. Ayala K. Morokuma G. A. Voth P. Salvador J. J. Dannenberg V. G. Zakrzewski S. Dapprich A. D. Daniels M. C. Strain O. Farkas D. K. Malick A. D. Rabuck K. Raghavachari J. B. Foresman J. V. Ortiz Q. Cui A. G. Baboul S. Clifford J. Cioslowski B. B. Stefanov G. Liu A. Liashenko P. Piskorz I. Komaromi R. L. Martin D. J. Fox T. Keith M. A. Al‐Laham C. Y. Peng A. Nanayakkara M. Challacombe P. M. W. Gill B. Johnson W. Chen M. W. Wong C. Gonzalez J. A. Pople Gaussian 03 Revision C.02 Gaussian Inc. Wallingford CT 2004.

E. Baerends J. Autschbach A. Bées F. Bickelhaupt C. Bo P. Boerrigter L. Cavallo D. Chong L. Deng R. Dickson D. Ellis M. van Faassen L. Fan T. Fischer C. Fonseca Guerra S. van Gisbergen J. Groeneveld O. Gritsenko M. Gruning F. Harris P. van den Hoek C. Jacob H. Jacobsen L. Jensen G. van Kessel F. Kootstra E. van Lenthe D. McCormack A. Michalak J. Neugebauer V. Nicu V. Osinga S. Patchkovskii P. Philipsen D. Post C. Pye W. Ravenek P. Ros P. Schipper G. Schreckenbach J. Snijders M. Solà M. Swart D. Swerhone G. te Velde P. Vernooijs L. Versluis L. Visscher O. Visser F. Wang T. Wesolowski E. van Wezenbeek G. Wiesenekker S. Wolff T. Woo A. Yakovlev T. Ziegler ADF2007.01 SCM Theoretical Chemistry Vrije Universiteit http://www.scm.com Amsterdam The Netherlands 2007.

10.1103/PhysRevB.33.8822

Http://www.theochem.uni‐stuttgart.de/pseudopotentials/index.en.html.

10.1063/1.1337864

10.1063/1.1288387

10.1103/PhysRevLett.77.3865

10.1007/978-1-4757-0961-2

10.1016/0301-0104(82)88039-7

10.1063/1.1388555

10.1103/PhysRevA.75.042513

10.1016/j.jms.2005.10.012

Zaitsevskii Z., 2001, Phys. Rev. A, 63, 052

10.1140/epjd/e2004-00156-5

10.1088/0953-4075/23/12/002

10.1006/jmsp.1999.7880

10.1063/1.443571

Wells A. F., 1984, Structural Inorganic Chemistry

10.1021/ja00043a026

10.1016/0022-2860(83)90185-0

10.1515/znb-1988-0807

10.1103/PhysRevA.60.4439

10.1063/1.462628

10.1021/j100020a014

10.1021/ja066108h

10.1126/science.1101356

Kittel C., 1986, Introduction to Solid State Physics

10.1021/ic00120a018

10.1016/0009-2614(92)85639-R

10.1515/znb-1990-0808

Bokii N. G., 1968, Zh. Strukt. Khim., 9, 722

10.1017/CBO9780511614569

10.1039/b408860n

Dolg M., 2000, Modern Methods and Algorithms of Quantum Chemistry, vol. 1, 479

10.1006/jmsp.1998.7740

10.1021/ja970335p

10.1063/1.555605

10.1016/0022-2852(85)90281-4

10.1021/ja0353560

10.1103/PhysRevLett.58.996

10.1021/jp046046m

10.1039/B212276F

10.1021/jp001087d

10.1007/s002140000115

10.1021/ic0502574

Cho H.‐G., 2006, J. Phys. Chem. A, 110, 10

10.1021/ic00308a001

10.1021/jp027519x

10.1063/1.479120

10.1039/b507539d

10.1021/jp035393d

10.1063/1.462570

10.1021/jp060888z

10.1016/0022-2852(92)90505-I

10.1016/S0009-2614(88)85026-7

10.1021/ja0451259

10.1002/asia.200600017

10.1021/ja0511568

10.1021/om050613q

10.1021/jp013624f

10.1021/jp003721t

10.1002/chem.200500332

10.1021/jp037942l

10.1063/1.461706

10.1063/1.453611

10.1021/ic00113a023

10.1021/jp013693u

10.1021/ja0033483

10.1021/ja9710114

10.1021/ja020216w

10.1007/s00214-007-0302-x

10.1021/j100062a043

10.1063/1.1333020

10.1021/jp0540205

10.1021/jp0498973

10.1021/ja029862l

10.1002/(SICI)1521-3757(19980918)110:18<2669::AID-ANGE2669>3.0.CO;2-2

10.1002/(SICI)1521-3773(19981002)37:18<2493::AID-ANIE2493>3.0.CO;2-F

10.1002/1521-3757(20020715)114:14<2659::AID-ANGE2659>3.0.CO;2-R

10.1002/1521-3773(20020715)41:14<2550::AID-ANIE2550>3.0.CO;2-B

10.1021/jp9843407

10.1063/1.1584659

10.1021/jp962863d

Wang X.‐F., 2008, J. Phys. Chem. A, 112

K. Balasubramanian W. J. Siekhaus W. McLean II„J. Chem. Phys.2003 119 5889–5900.

10.1016/j.jallcom.2006.11.068

10.1063/1.1446029

10.1016/S0009-2614(00)00034-8

10.1016/0009-2614(96)00039-5

10.1016/S0009-2614(01)00901-0

10.1063/1.478237

10.1063/1.473437

10.1063/1.480168

van Wüllen C., 2007, J. Chem. Phys., 126, 114, 10.1063/1.2711197

Allen M. D., 1998, Chem. Phys. Lett., 293, 397, 10.1016/S0009-2614(98)00810-0

10.1021/om00027a039

10.1021/ja00028a014

10.1002/chem.200400256

10.1021/om980595v

10.1021/om00009a032

Kouvetakis J., 1999, J. Am. Chem. Soc., 121, 6738

10.1021/ja00141a018

10.1021/om980359k

10.1246/bcsj.44.2643

10.1002/ange.19921041130

10.1039/B308433G

10.1021/ja00058a051

10.1063/1.468170

10.1063/1.471266

10.1002/(SICI)1521-3757(19990115)111:1/2<115::AID-ANGE115>3.0.CO;2-6

10.1021/jp9825516

10.1021/jp983665k

10.1016/0022-2852(92)90460-6

Zaitsevskii A., 2001, Phys. Rev. A, 63, 042

Dössel K. F., 1978, Z. Naturforsch. A, 33, 1190, 10.1515/zna-1978-1012

10.1021/ja710810x

10.1002/1521-3757(20011119)113:22<4318::AID-ANGE4318>3.0.CO;2-S

10.1002/1521-3773(20011119)40:22<4225::AID-ANIE4225>3.0.CO;2-3

10.1063/1.461637

10.1063/1.461638

Saito M., 2004, J. Am. Chem. Soc., 126, 15

10.1080/00268978800100223

10.1063/1.445297

10.1021/om020202z

Bassi I. W., 2008, J. Am. Chem. Soc., 130, 3787

10.1002/ange.200705257

10.1002/anie.200705257

10.1016/0022-2852(92)90562-3

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Chemistry - A European Journal

Tập 15 Số 1

186-197

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