Computational chemistry: A useful (sometimes mandatory) tool in mass spectrometry studies

Mass Spectrometry Reviews

Volumn 20, Issue 4, 2001, Pages 195-245

  Alcamí, Manuel ^a   Mó, Otilia ^a   Váñez, Manuel ^a  

^a UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

Author keywords

ab initio calculations; Bond activation; Bond reinforcement; Elusive molecules; Ion molecule interactions; Non classical structures

Indexed keywords

EID: 0035410472     PISSN: 02777037     EISSN: None     Source Type: Journal    
DOI: 10.1002/mas.10005     Document Type: Review

References (19)

1. Abboud JLM, Váñez M, Elguero J, Liotard D, Essefar M, El Mouhtadi M, Taft RW. 1992. A comparative study of lithium cation affinities of alcohols and ethers and proton affinities of lithium alkoxides. New J Chem 16:739-745.
2. Abboud JLM, Mó O, de Paz JLG, Yáñez M, Esseffar M, Bouab W, El-Mouhtadi M, Mokhlisse R, Ballesteros E, et al. 1993. Thiocarbonyl versus carbonyl compounds: A comparison of intrinsic reactivities. J Am Chem Soc 115:12468-12476.
3. Abboud JLM, Notario R, Ballesteros E, Herreros M, Mó O, Yáñez M, Elguero J, Boyer G, Claramunt R. 1994. Dissociative attachment of protons to 1-fluoro- and 1-chloroadamantane in the gas phase. J Am Chem Soc 116:2486-2492.
4. +. J Am Chem Soc 118:1126-1130.
5. Abboud JLM, Herreros M, Notario R, Mó O, Yáñez M, Regitz M, Elguero J. 1996b. Tetraphosphacubane: An unexpectedly strong base in the gas phase. J Org Chem 61:7813-7818.
6. Abboud JLM, Castano O, Delia EW, Herreros M, Müller P, Notario R, Rossier JC. 1997. Correlation of gas-phase stability of bridgehead carbocations with rates of solvolysis and ab initio calculations. J Am Chem Soc 119:2262-2266.
7. Abboud JLM, Esseffar M, Herreros M, Mó O, Molina MT, Notario R, Yáñez M. 1998. Protonation of S4, S6, and S8 sulfur cycles. A quantitative study. J Phys Chem A 102:7996-8003.
8. + ion in the gas phase: A planetary system. J Am Chem Soc 122:4451-4454.
9. + (X = H, Li, Na, Al) complexes. Chem Phys Res 1:119-127.
10. Alcamí M, Mó O, Yáñez M, Abboud JLM, Elguero J. 1990b. Bond activation by protonation in the gas phase. Chem Phys Lett 172:471-477.
11. Alcamí M, Mó O, Yáñez M. 1993. Stabilization of nitrogen-containing three-membered rings by proton and lithium ion association in the gas phase. J Am Chem Soc 115:11074-11083.
12. Alcamí M, Mó O, Yáñez M. 1996. Modeling intrinsic basicities: The use of the electrostatic potentials and the atoms-in-molecules theory. In: Murray JS, and Sen K, editors. Molecular electrostatic potentials concepts and applications. Amsterdam: Elsevier. p. 407-456.
13. 4 clusters. J Chem Phys 108:8957-8963.
14. Alcamí M, González AI, Mó O, Yáñez M. 1999a. Performance of density functional theory methods for the treatment of metal-ligand dications. Chem Phys Lett 307:244-252.
15. + (X = F, Cl, Br, I) systems. J Phys Chem A 103:2793-2800.
16. Alcamí M, Mó O, Yáñez M, Cooper IL. 2000. The performance of density-functional theory in challenging cases: Halogen oxides. J Chem Phys 112:6131-6140.
17. Alcamí M, Mó O, Yáñez M. 2001. Unpublished results.
18. Andersson K, Roos BO. 1995. Multiconfigurational second-order perturbation theory. In: Yarkony DR, editor. Modern electronic structure theory. Part I. Singapore: World Scientific.
19. +, and evaluation of the barrier for their interconversion. J Phys Chem 98:2713-2718.