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Volumn 17, Issue 8, 2011, Pages 2061-2067

Interactions between alkaline earth cations and oxo ligands. DFT study of the affinity of the Mg 2+ cation for phosphoryl ligands

(3) Da Costa, Leonardo Moreira a De Mesquita Carneiro, José Walkimar a Paes, Lilian Weitzel Coelho b

a FLUMINENSE FEDERAL UNIVERSITY (Brazil)

b Escola de Engenharia Industrial e Metalurgia de Volta Redonda (Brazil)

Author keywords

DFT; Interaction enthalpy; Magnesium ion; Phosphoryl ligands; Substituent effect

Indexed keywords

LIGAND; MAGNESIUM ION; PHENYL GROUP; PHOSPHORUS; PHOSPHORYL LIGAND; UNCLASSIFIED DRUG;

ARTICLE; ATOM; BINDING AFFINITY; CHEMICAL STRUCTURE; CORRELATIONAL STUDY; DENSITY FUNCTIONAL THEORY; ELECTRON TRANSPORT; ELECTRONICS; ENTHALPY; GEOMETRY; MOLECULAR INTERACTION; PRIORITY JOURNAL; QUANTITATIVE ANALYSIS; SUBSTITUTION REACTION;

CATIONS; LIGANDS; MAGNESIUM; METALS, ALKALINE EARTH; WATER;

EID: 80051780909 PISSN: 16102940 EISSN: 09485023 Source Type: Journal
DOI: 10.1007/s00894-010-0909-z Document Type: Article

Times cited : (15)

References (41)

1
- 0036316773
- Magnesium chemistry and biochemistry
- DOI 10.1023/A:1016058229972
- ME Maguire JA Cowan 2002 Biometals 15 203 210 10.1023/A:1016058229972 1:CAS:528:DC%2BD38XkvFCgtL0%3D (Pubitemid 34816205)
- (2002) BioMetals , vol.15 , Issue.3 , pp. 203-210
- Maguire, M.E.¹ Cowan, J.A.²

2
- 0036718379
- Protective role of magnesium in cardiovascular diseases: A review
- DOI 10.1023/A:1019998702946
- S Chakraborti T Chakraborti M Mandal A Mandal S Das S Gosh 2002 Mol Cel Biochem 238 163 179 10.1023/A:1019998702946 1:CAS:528:DC%2BD38Xms1ekurs%3D (Pubitemid 35023539)
- (2002) Molecular and Cellular Biochemistry , vol.238 , Issue.1-2 , pp. 163-179
- Chakraborti, S.¹ Chakraborti, T.² Mandal, M.³ Mandal, A.⁴ Das, S.⁵ Ghosh, S.⁶

3
- 45549091468
- 10.1074/jbc.M709172200
- N Sirijovsky J Lundqvist M Rosenback H Elmlund S Al-karadaghi Willows M Hansson 2008 J Biol Chem 283 11652 11660 10.1074/jbc.M709172200
- (2008) J Biol Chem , vol.283 , pp. 11652-11660
- Sirijovsky, N.¹ Lundqvist, J.² Rosenback, M.³ Elmlund, H.⁴ Al-Karadaghi, S.⁵ Willows⁶ Hansson, M.⁷

4
- 0036312618
- Structural and catalytic roles for divalent magnesium in nucleic acid biochemistry
- DOI 10.1023/A:1016070614042
- A Sreedhara JA Cowan 2002 Biometals 15 211 223 10.1023/A:1016070614042 1:CAS:528:DC%2BD38XkvFCgtLo%3D (Pubitemid 34816206)
- (2002) BioMetals , vol.15 , Issue.3 , pp. 211-223
- Sreedhara, A.¹ Cowan, J.A.²

5
- 0029562261
- 2+ coordination
- DOI 10.1016/0300-9084(96)88190-9
- HW Huang D Li JA Cowan 1995 Biochimie 77 729 738 10.1016/0300-9084(96) 88190-9 1:CAS:528:DyaK28XjsFKguw%3D%3D (Pubitemid 26009247)
- (1995) Biochimie , vol.77 , Issue.9 , pp. 729-738
- Huang, H.W.¹ Li, D.² Cowan, J.A.³

6
- 0026646102
- 1:CAS:528:DyaK3sXjt1A%3D
- G Palu S Valisena V Ciarrocchi B Gatto M Palumbo 1992 Biochemistry 89 9671 9675 1:CAS:528:DyaK3sXjt1A%3D
- (1992) Biochemistry , vol.89 , pp. 9671-9675
- Palu, G.¹ Valisena, S.² Ciarrocchi, V.³ Gatto, B.⁴ Palumbo, M.⁵

7
- 0021442890
- 1:CAS:528:DyaL2cXkvV2gs74%3D
- WG Bergen DB Bates 1984 J Ani Sci 58 1465 1483 1:CAS:528: DyaL2cXkvV2gs74%3D
- (1984) J Ani Sci , vol.58 , pp. 1465-1483
- Bergen, W.G.¹ Bates, D.B.²

8
- 0142082567
- A magnesium-selective ionophore containing four amide carbonyl ligands derived from L-tartaric acid and axial furano oxygen binding sites
- DOI 10.1023/A:1020469618610
- HJ Choi DH Lee YS Park IK Lee YC Kim 2002 J Incl Pheno Macrocy Chem 43 15 18 10.1023/A:1020469618610 1:CAS:528:DC%2BD38XnsVKrsr0%3D (Pubitemid 38075768)
- (2002) Journal of Inclusion Phenomena , vol.43 , Issue.1-2 , pp. 15-18
- Choi, H.-J.¹ Lee, D.-H.² Park, Y.S.³ Lee, I.-K.⁴ Kim, Y.-C.⁵

9
- 0028545586
- 1:CAS:528:DyaK2MXhvFGjtro%3D
- RJ Wallace 1994 J Anim Sci 72 2992 3003 1:CAS:528:DyaK2MXhvFGjtro%3D
- (1994) J Anim Sci , vol.72 , pp. 2992-3003
- Wallace, R.J.¹

10
- 68849102664
- 10.1016/j.theochem.2009.06.035
- LM Costa JWM Carneiro LWC Paes GA Romeiro 2009 J Mol Struct THEOCHEM 911 46 51 10.1016/j.theochem.2009.06.035
- (2009) J Mol Struct THEOCHEM , vol.911 , pp. 46-51
- Costa, L.M.¹ Carneiro, J.W.M.² Paes, L.W.C.³ Romeiro, G.A.⁴

11
- 80051795843
- (in press). doi: 10.1007/s00894-010-0715-7
- Costa LM, Carneiro JWM, Paes LWC (2010) J Mol Model (in press). doi: 10.1007/s00894-010-0715-7
- (2010) J Mol Model
- Costa, L.M.¹ Jwm, C.² Lwc, P.³

12
- 0000417149
- 10.1016/S0009-2614(98)01131-2 1:CAS:528:DyaK1cXntlymsrg%3D
- NL Ma 1998 Chem Phys Lett 297 230 238 10.1016/S0009-2614(98)01131-2 1:CAS:528:DyaK1cXntlymsrg%3D
- (1998) Chem Phys Lett , vol.297 , pp. 230-238
- Ma, N.L.¹

13
- 0036703926
- Model chemistry methods for molecular dications: The magnesium dication affinity scale
- DOI 10.1021/jp025661s
- S Petrie 2002 J Phys Chem A 106 7034 7041 10.1021/jp025661s 1:CAS:528:DC%2BD38XltFajt7c%3D (Pubitemid 35390033)
- (2002) Journal of Physical Chemistry A , vol.106 , Issue.30 , pp. 7034-7041
- Petrie, S.¹

14
- 0035963771
- 2+ cation with bases, base pairs, and nucleotides. Electron topology, natural bond orbital, electrostatic, and vibrational study
- DOI 10.1021/jp010486l
- J Munoz J Sponer P Hobza M Orozco FJ Luque 2001 J Phys Chem B 105 6051 6060 10.1021/jp010486l 1:CAS:528:DC%2BD3MXktVCrsbo%3D (Pubitemid 35339120)
- (2001) Journal of Physical Chemistry B , vol.105 , Issue.25 , pp. 6051-6060
- Munoz, J.¹ Sponer, J.² Hobza, P.³ Orozco, M.⁴ Javier Luque, F.⁵

15
- 30344443117
- Theoretical study of cytosine-Mg complex
- DOI 10.1016/j.cplett.2005.10.142, PII S0009261405016775
- MAS Prado S Garcia JBL Martins 2006 Chem Phys Lett 418 264 267 10.1016/j.cplett.2005.10.142 1:CAS:528:DC%2BD28XjvVChsg%3D%3D (Pubitemid 43065487)
- (2006) Chemical Physics Letters , vol.418 , Issue.1-3 , pp. 264-267
- Prado, M.A.S.¹ Garcia, E.² Martins, J.B.L.³

16
- 0037182976
- 10.1016/S0009-2614(02)00743-1 1:CAS:528:DC%2BD38Xlt1Ggsb4%3D
- S Abirami NL Ma NK Goh 2002 Chem Phys Lett 359 500 506 10.1016/S0009-2614(02)00743-1 1:CAS:528:DC%2BD38Xlt1Ggsb4%3D
- (2002) Chem Phys Lett , vol.359 , pp. 500-506
- Abirami, S.¹ Ma, N.L.² Goh, N.K.³

17
- 33947648416
- 10.1016/j.theochem.2006.12.040 1:CAS:528:DC%2BD2sXjvFaltr8%3D
- U Senapati D De BR De 2007 J Mol Struct THEOCHEM 808 157 159 10.1016/j.theochem.2006.12.040 1:CAS:528:DC%2BD2sXjvFaltr8%3D
- (2007) J Mol Struct THEOCHEM , vol.808 , pp. 157-159
- Senapati, U.¹ De, D.² De, B.R.³

18
- 0001411296
- 10.1021/j100099a018 1:CAS:528:DyaK2cXntVyksbY%3D
- E Magnusson 1994 J Phys Chem 98 12558 12569 10.1021/j100099a018 1:CAS:528:DyaK2cXntVyksbY%3D
- (1994) J Phys Chem , vol.98 , pp. 12558-12569
- Magnusson, E.¹

19
- 34547111589
- 5-pyridine complexes
- DOI 10.1016/j.jorganchem.2007.05.029, PII S0022328X07003865
- M Palusiak 2007 J Organomet Chem 692 3866 3873 10.1016/j.jorganchem.2007. 05.029 1:CAS:528:DC%2BD2sXosVSgtLk%3D (Pubitemid 47101834)
- (2007) Journal of Organometallic Chemistry , vol.692 , Issue.18 , pp. 3866-3873
- Palusiak, M.¹

20
- 0034715450
- 10.1021/ja002021z 1:CAS:528:DC%2BD3cXntVWhs70%3D
- M Peschke AT Blades P Kebarle 2000 J Am Chem Soc 122 10440 10449 10.1021/ja002021z 1:CAS:528:DC%2BD3cXntVWhs70%3D
- (2000) J Am Chem Soc , vol.122 , pp. 10440-10449
- Peschke, M.¹ Blades, A.T.² Kebarle, P.³

21
- 28944437161
- 10.1021/jp991575p 1:CAS:528:DyaK1MXlvVGhs7w%3D
- T Dudev C Lim 1999 J Phys Chem A 103 8093 8100 10.1021/jp991575p 1:CAS:528:DyaK1MXlvVGhs7w%3D
- (1999) J Phys Chem A , vol.103 , pp. 8093-8100
- Dudev, T.¹ Lim, C.²

22
- 32644440967
- 10.1021/ic050869o 1:CAS:528:DC%2BD28XhsFyqtA%3D%3D
- M Lanznaster A Neves AJ Bortoluzzi AMC Assumpção I Vencato SP Machado SM Drechsel 2006 Inorg Chem 45 1005 1011 10.1021/ic050869o 1:CAS:528:DC%2BD28XhsFyqtA%3D%3D
- (2006) Inorg Chem , vol.45 , pp. 1005-1011
- Lanznaster, M.¹ Neves, A.² Bortoluzzi, A.J.³ Assumpção, A.M.C.⁴ Vencato, I.⁵ MacHado, S.P.⁶ Drechsel, S.M.⁷

23
- 27744449419
- Sigma- and Pi-electron delocalization: Focus on substituent effects
- DOI 10.1021/cr030081s
- TM Krygowski BT Stepién 2005 Chem Rev 105 3482 3512 10.1021/cr030081s 1:CAS:528:DC%2BD2MXns1aju7c%3D (Pubitemid 41622392)
- (2005) Chemical Reviews , vol.105 , Issue.10 , pp. 3482-3512
- Krygowski, T.M.¹ Stepien, B.T.²

24
- 32544444622
- Factors governing the metal coordination number in metal complexes from cambridge structural database analyses
- DOI 10.1021/jp054975n
- M Dudev J Wang T Dudev C Lim 2006 J Phys Chem B 110 1889 1895 10.1021/jp054975n 1:CAS:528:DC%2BD28XitV2ktw%3D%3D (Pubitemid 43235791)
- (2006) Journal of Physical Chemistry B , vol.110 , Issue.4 , pp. 1889-1895
- Dudev, M.¹ Wang, J.² Dudev, T.³ Lim, C.⁴

25
- 33745630653
- 10.1021/ic0519741 1:CAS:528:DC%2BD28Xkt12ntro%3D
- I Tunell C Lim 2006 Inorg Chem 45 4811 4819 10.1021/ic0519741 1:CAS:528:DC%2BD28Xkt12ntro%3D
- (2006) Inorg Chem , vol.45 , pp. 4811-4819
- Tunell, I.¹ Lim, C.²

26
- 58149145441
- 10.1021/jp8032325 1:CAS:528:DC%2BD1cXht1SjtrjI
- JS Rao TC Dinadayalane J Leszczynski GN Sastry 2008 J Phys Chem A 112 12944 12953 10.1021/jp8032325 1:CAS:528:DC%2BD1cXht1SjtrjI
- (2008) J Phys Chem A , vol.112 , pp. 12944-12953
- Rao, J.S.¹ Dinadayalane, T.C.² Leszczynski, J.³ Sastry, G.N.⁴

27
- 6144226868
- 10.1021/j100023a009 1:CAS:528:DyaK2MXlsl2jtro%3D
- S Dapprich G Frenking 1995 J Phys Chem 99 9352 9362 10.1021/j100023a009 1:CAS:528:DyaK2MXlsl2jtro%3D
- (1995) J Phys Chem , vol.99 , pp. 9352-9362
- Dapprich, S.¹ Frenking, G.²

28
- 20644438873
- Chemistry with ADF
- DOI 10.1002/jcc.1056
- GT Velde FM Bickelhaupt EJ Baerends CF Guerra SJA Van Gisbergen JG Snijders T Ziegler 2001 J Comput Chem 22 931 967 10.1002/jcc.1056 (Pubitemid 32455733)
- (2001) Journal of Computational Chemistry , vol.22 , Issue.9 , pp. 931-967
- Bickelhaupt, F.M.¹

29
- 0000292548
- 10.1007/s002140050021 1:CAS:528:DyaK1cXntl2lsL4%3D
- CF Guerra JG Snijders G Velde EJ Baerends 1998 Theor Chem Acc 99 391 403 10.1007/s002140050021 1:CAS:528:DyaK1cXntl2lsL4%3D
- (1998) Theor Chem Acc , vol.99 , pp. 391-403
- Guerra, C.F.¹ Snijders, J.G.² Velde, G.³ Baerends, E.J.⁴

31
- 77956779984
- 10.1063/1.462066 1:CAS:528:DyaK38XhtFeqtb8%3D
- AD Becke 1992 J Chem Phys 96 2155 2160 10.1063/1.462066 1:CAS:528:DyaK38XhtFeqtb8%3D
- (1992) J Chem Phys , vol.96 , pp. 2155-2160
- Becke, A.D.¹

32
- 0035879976
- 6-31G*basis set for third-row atoms
- DOI 10.1002/jcc.1058
- VA Rassolov MA Ratner JA Pople PC Redfern LA Curtis 2001 J Comput Chem 22 976 984 10.1002/jcc.1058 1:CAS:528:DC%2BD3MXjtlGntrk%3D (Pubitemid 32455735)
- (2001) Journal of Computational Chemistry , vol.22 , Issue.9 , pp. 976-984
- Rassolov, V.A.¹

33
- 0347578180
- 10.1021/jp0363491 1:CAS:528:DC%2BD3sXos1WhtLc%3D
- I Corral O Mo M Yanez AP Scott L Radom 2003 J Phys Chem A 107 10456 10461 10.1021/jp0363491 1:CAS:528:DC%2BD3sXos1WhtLc%3D
- (2003) J Phys Chem A , vol.107 , pp. 10456-10461
- Corral, I.¹ Mo, O.² Yanez, M.³ Scott, A.P.⁴ Radom, L.⁵

34
- 0001694717
- Electronic structure and spectra of ruthenium diimine complexes by density functional theory and INDO/S. Comparison of the two methods
- DOI 10.1016/S0022-328X(01)01079-8, PII S0022328X01010798
- SI Gorelsky ABP Lever 2001 J Organomet Chem 635 187 196 10.1016/S0022-328X(01)01079-8 1:CAS:528:DC%2BD3MXnsFGhtbk%3D (Pubitemid 33618338)
- (2001) Journal of Organometallic Chemistry , vol.635 , Issue.1-2 , pp. 187-196
- Gorelsky, S.I.¹ Lever, A.B.P.²

35
- 30744477381
- Gorelsky SI (2010) AOMix: program for molecular orbital analysis. http://www.sg-chem.net/
- (2010) AOMix: Program for Molecular Orbital Analysis
- Gorelsky, S.I.¹

36
- 84856309714
- Baerends EJ, Autschbach J, Bérces A, Boerrigter CBPM, Cavallo L, Chong DP, Deng L, Dickson RM, Ellis DE, van Faassen M, Fan L, Fischer TH, Fonseca C Guerra, van Gisbergen SJA, Groeneveld JA, Gritsenko OV, Gruning M, Harris FE, van den Hoek P, Jacobsen H, Jensen L, van Kessel G, Kootstra F, van Lenthe E, McCormack DA, Michalak A, Osinga VP, Patchkovskii S, Philipsen PHT, Post D, Pye CC, Ravenek W, Ros P, Schipper PRT, Schreckenbach G, Snijders JG, Sola M, Swart M, Swerhone D, te Velde G, Vernooijs P, Versluis L, Visser O, Wang F, van Wezenbeek E, Wiesenekker G, Wolff SK, Woo TK, Yakovlev AL, Ziegler T (2005) Amsterdam density functional (ADF) software (ADF2005.01). http://www.scm.com
- (2005) Amsterdam Density Functional (ADF) Software (ADF2005.01)
- Baerends, E.J.¹ Autschbach, J.² Bérces, A.³ Cbpm, B.⁴ Cavallo, L.⁵ Chong, D.P.⁶ Deng, L.⁷ Dickson, R.M.⁸ De, E.⁹ Van Faassen, M.¹⁰ Fan, L.¹¹ Fischer, T.H.¹² Guerra, F.C.¹³ Van Gisbergen, S.¹⁴ Groeneveld, J.A.¹⁵ Gritsenko, O.V.¹⁶ Gruning, M.¹⁷ Harris, F.E.¹⁸ Van Den Hoek, P.¹⁹ Jacobsen, H.²⁰ more..

37
- 0003998388
- 79th edn. CRC Press, Boca Raton
- Lide DR (ed)(2008) CRC handbook of chemistry and physics, 79th edn. CRC Press, Boca Raton
- (2008) CRC Handbook of Chemistry and Physics
- Lide, D.R.¹

38
- 0007330427
- 10.1021/ic00126a041 1:CAS:528:DyaK2MXosVarsr0%3D
- DA Johnson PG Nelson 1995 Inorg Chem 34 5666 5671 10.1021/ic00126a041 1:CAS:528:DyaK2MXosVarsr0%3D
- (1995) Inorg Chem , vol.34 , pp. 5666-5671
- Johnson, D.A.¹ Nelson, P.G.²

39
- 77953930509
- 10.1007/s00894-009-0579-x
- TP Fragoso JWM Carneiro MD Vargas 2010 J Mol Model 6 825 830 10.1007/s00894-009-0579-x
- (2010) J Mol Model , vol.6 , pp. 825-830
- Fragoso, T.P.¹ Carneiro, J.W.M.² Vargas, M.D.³

40
- 4243468938
- 10.1021/cr9603744 1:CAS:528:DyaK2sXksV2kurk%3D
- JC Ma DA Dougherty 1997 Chem Rev 97 1303 1324 10.1021/cr9603744 1:CAS:528:DyaK2sXksV2kurk%3D
- (1997) Chem Rev , vol.97 , pp. 1303-1324
- Ma, J.C.¹ Dougherty, D.A.²

41
- 0347578250
- 10.1021/jp035654j 1:CAS:528:DC%2BD3sXovVClur8%3D
- S Tsuzuki T Uchimaru M Mikami 2003 J Phys Chem A 107 10414 10418 10.1021/jp035654j 1:CAS:528:DC%2BD3sXovVClur8%3D
- (2003) J Phys Chem A , vol.107 , pp. 10414-10418
- Tsuzuki, S.¹ Uchimaru, T.² Mikami, M.³

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