Employment of multipoles from the quantum theory of atoms in molecules and kinetic studies in systems found in the interstellar medium

• Grant number: 10/18743-1
• Support Opportunities: Regular Research Grants
• Start date: February 01, 2011
• End date: January 31, 2013
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Roberto Luiz Andrade Haiduke
• Grantee: Roberto Luiz Andrade Haiduke
• Host Institution: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil
• City of the host institution: São Carlos

Abstract

The atomic multipoles from the Quantum Theory of Atoms in Molecules (QTAIM) are being successfully used to describe electric properties of molecular systems such as dipole moments and infrared vibrational intensities. The use of QTAIM quantities has led to a partition model in terms of charge - charge flux - dipole flux (CCFDF) contributions in the case of infrared intensities, that employs only quantities with classical interpretation. We intend to use such multipoles along this work to describe and to comprehend the factors that affect the infrared spectrum in molecular systems found in the interstellar medium. Among these factors we can cite the size of chains in molecules containing carbon, as cyanopolyines and isocyanopolyines, and the presence of liquid charges through the protonation of Lewis bases. Hence, we expect to contribute with these data to the detection of new molecular systems, neutral and protonated, in this medium. Another aspect to be treated is related to the kinetic studies involving molecular species present in the interstellar medium. We intend to determine better values of quantities as transition state geometries, activation energies and rate constants for reactions as protonations and isomeric conversions. A great number of such constants possess only estimated or low accuracy values to the establishment of precise kinetic models. These data could help to determine chemical abundances and to investigate the evolutive processes in the interstellar medium. The calculations of this project will be done with methods and programs developed to the study of electronic structures. (AU)

Scientific publications

(39)

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

TERRABUIO, LUIZ ALBERTO; DA SILVA, NATIELI ALVES; ANDRADE HAIDUKE, ROBERTO LUIZ; MATTA, CHERIF F.. Real space atomic decomposition of fundamental properties of carbon monoxide in the ground and the two lowest lying excited electronic states. Molecular Physics, v. 115, n. 15-16, SI, p. 1955-1965, 2017. (10/18743-1, 14/23714-1)

ORENHA, RENATO PEREIRA; SANTIAGO, REGIS TADEU; ANDRADE HAIDUKE, ROBERTO LUIZ; GALEMBECK, SERGIO EMANUEL. How computational methods and relativistic effects influence the study of chemical reactions involving Ru-NO complexes?. Journal of Computational Chemistry, v. 38, n. 12, p. 883-891, MAY 2017. (15/15176-2, 14/23714-1, 10/18743-1, 11/20351-7, 08/02677-0)

TERRABUIO, LUIZ ALBERTO; ANDRADE HAIDUKE, ROBERTO LUIZ; MATTA, CHERIF F.. Difluorodiazirine (CF2N2): a quantum mechanical study of the electron density and of the electrostatic potential in the ground and excited electronic states. THEORETICAL CHEMISTRY ACCOUNTS, v. 135, n. 3, FEB 24 2016. (10/18743-1, 14/23714-1)

SANTIAGO, REGIS TADEU; ANDRADE HAIDUKE, ROBERTO LUIZ. Nuclear electric quadrupole moment of gold from the molecular method. Physical Review A, v. 91, n. 4, APR 30 2015. (10/18743-1)

VICHIETTI, R. M.; SPADA, R. F. K.; DA SILVA, A. B. F.; MACHADO, F. B. C.; HAIDUKE, R. L. A.. THE H-2 + CO <-> H2CO REACTION: RATE CONSTANTS AND RELEVANCE TO HOT AND DENSE ASTROPHYSICAL MEDIA. ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES, v. 225, n. 1, JUL 2016. (14/25734-0, 14/24155-6, 10/18743-1, 14/23714-1)

TEODORO, TIAGO Q.; HAIDUKE, ROBERTO L. A.. A theoretical analysis of atomic charge fluxes in chlorofluoromethanes and relationship with bonding character descriptors. RSC ADVANCES, v. 4, n. 75, p. 39853-39859, 2014. (12/22143-5, 10/18743-1)

SILVA, ARNALDO F.; RICHTER, WAGNER E.; BRUNS, ROY E.. Quantum Theory of Atoms in Molecules/Charge-Charge Flux-Dipole Flux interpretation of fundamental vibrational intensity enhancements on H-bond formation of water trimer. Chemical Physics Letters, v. 610, p. 14-18, AUG 28 2014. (10/18743-1)

TERRABUIO, LUIZ A.; RICHTER, WAGNER E.; SILVA, ARNALDO F.; BRUNS, ROY E.; HAIDUKE, ROBERTO L. A.. An atom in molecules study of infrared intensity enhancements in fundamental donor stretching bands in hydrogen bond formation. Physical Chemistry Chemical Physics, v. 16, n. 45, p. 24920-24928, 2014. (11/02807-3, 10/18743-1)

TEODORO, TIAGO QUEVEDO; FERREIRA DA SILVA, ALBERICO BORGES; ANDRADE HAIDUKE, ROBERTO LUIZ. Relativistic Prolapse-Free Gaussian Basis Set of Quadruple-zeta Quality: (aug-)RPF-4Z. II. The d-Block Elements. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v. 10, n. 11, p. 4761-4764, NOV 2014. (12/22143-5, 10/18743-1)

TERRABUIO, LUIZ A.; TEODORO, TIAGO Q.; RACHID, MARINA G.; HAIDUKE, ROBERTO L. A.. Systematic Theoretical Study of Non-nuclear Electron Density Maxima in Some Diatomic Molecules. Journal of Physical Chemistry A, v. 117, n. 40, p. 10489-10496, OCT 10 2013. (12/22143-5, 10/18743-1)

VICHIETTI, R. M.; HAIDUKE, R. L. A.. Kinetic study of the isomerization reaction HCnN -> HCn-1NC (n=1, 3 and 5). Monthly Notices of the Royal Astronomical Society, v. 437, n. 3, p. 2351-2360, JAN 2014. (10/18743-1)

SANTIAGO, REGIS TADEU; TEODORO, TIAGO QUEVEDO; ANDRADE HAIDUKE, ROBERTO LUIZ. The nuclear electric quadrupole moment of copper. Physical Chemistry Chemical Physics, v. 16, n. 23, p. 11590-11596, 2014. (12/22143-5, 10/18743-1)

SANTIAGO, REGIS T.; HAIDUKE, ROBERTO L. A.. Relativistic effects on inversion barriers of pyramidal group 15 hydrides. International Journal of Quantum Chemistry, v. 118, n. 14, JUL 15 2018. (14/23714-1, 10/18743-1)

TEODORO, TIAGO QUEVEDO; VISSCHER, LUCAS; FERREIRA DA SILVA, ALBERICO BORGES; ANDRADE HAIDUKE, ROBERTO LUIZ. Relativistic Prolapse -Free Gaussian Basis Sets of Quadruple-zeta Quality: (aug-)RPF-4Z. III. The f-Block Elements. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v. 13, n. 3, p. 1094-1101, MAR 2017. (14/23714-1, 12/22143-5, 14/02939-5, 10/18743-1)

VICHIETTI, R. M.; DA SILVA, A. B. F.; HAIDUKE, R. L. A.. Providing theoretical data for detection of four formamidic acid isomers in astrophysical media. MOLECULAR ASTROPHYSICS, v. 10, p. 1-10, MAR 2018. (10/18743-1, 14/23714-1)

SANTIAGO, REGIS T.; HAIDUKE, ROBERTO L. A.. Determination of molecular properties for moscovium halides (McF and McCl). THEORETICAL CHEMISTRY ACCOUNTS, v. 139, n. 3, MAR 9 2020. (14/23714-1, 10/18743-1)

VICHIETTI, R. M.; SPADA, R. F. K.; DA SILVA, A. B. F.; MACHADO, F. B. C.; HAIDUKEL, R. L. A.. Implications of the (H2O)(n) + CO <-> trans-HCOOH + (H2O)(n-1) (n=1, 2, and 3) reactions for primordial atmospheres of Venus and Earth. Monthly Notices of the Royal Astronomical Society, v. 475, n. 3, p. 3191-3200, APR 2018. (17/07707-3, 10/18743-1, 14/23714-1)

VICHIETTI, RAFAEL; SPADA, RENE F. K.; DA SILVA, ALBERICO B. F.; MACHADO, FRANCISCO B. C.; HAIDUKE, ROBERTO L. A.. A Proposal for the Mechanism of the CH + CO2 Reaction. ACS OMEGA, v. 4, n. 18, p. 17843-17849, OCT 29 2019. (19/07671-4, 17/07707-3, 10/18743-1, 18/05691-5, 14/23714-1)

TERRABUIO, LUIZ ALBERTO; TEODORO, TIAGO QUEVEDO; MATTA, CHERIF F.; ANDRADE HAIDUKE, ROBERTO LUIZ. Nonnuclear Attractors in Heteronuclear Diatomic Systems. Journal of Physical Chemistry A, v. 120, n. 8, p. 1168-1174, MAR 3 2016. (12/22143-5, 10/18743-1)

VICHIETTI, RAFAEL M.; SPADA, RENE F. K.; MACHADO, FRANCISCO B. C.; HAIDUKE, ROBERTO L. A.. Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H-2 rich environment. Journal of Molecular Modeling, v. 28, n. 8, p. 9-pg., 2022-08-01. (18/05691-5, 14/23714-1, 19/25105-6, 10/18743-1, 19/07671-4)

ORENHA, RENATO PEREIRA; SANTIAGO, REGIS TADEU; ANDRADE HAIDUKE, ROBERTO LUIZ; GALEMBECK, SERGIO EMANUEL. How computational methods and relativistic effects influence the study of chemical reactions involving Ru-NO complexes?. Journal of Computational Chemistry, v. 38, n. 12, p. 9-pg., 2017-05-01. (08/02677-0, 10/18743-1, 15/15176-2, 14/23714-1, 11/20351-7)

DA SILVA, NATIELI ALVES; TERRABUIO, LUIZ ALBERTO; ANDRADE HAIDUKE, ROBERTO LUIZ. A quantum theory atoms in molecules investigation of Lewis base protonation. International Journal of Quantum Chemistry, v. 117, n. 3, p. 11-pg., 2017-02-01. (14/23714-1, 10/18743-1)

DA SILVA, NATIELI ALVES; TERRABUIO, LUIZ ALBERTO; ANDRADE HAIDUKE, ROBERTO LUIZ. A quantum theory atoms in molecules investigation of Lewis base protonation. International Journal of Quantum Chemistry, v. 117, n. 3, p. 197-207, FEB 2017. (10/18743-1, 14/23714-1)

DA SILVA, NATIELI ALVES; BRUNS, ROY EDWARD; HAIDUKE, ROBERTO LUIZ ANDRADE. Topological electron density properties at critical points along aromatic rings as reactivity and regioselectivity descriptors in electrophilic substitutions. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, JUN 2021. (14/23714-1, 10/18743-1)

SANTIAGO, REGIS TADEU; ANDRADE HAIDUKE, ROBERTO LUIZ. New Density Functional Parameterizations to Accurate Calculations of Electric Field Gradient Variations among Compounds. Journal of Computational Chemistry, v. 36, n. 28, p. 2125-2130, OCT 30 2015. (10/18743-1)

FERNANDES, RONALDO J.; SILVA, TIAGO B.; LIMA-NETO, BENEDITO S.; HAIDUKE, ROBERTO L. A.. Structural and kinetic insights into the mechanism for ring opening metathesis polymerization of norbornene with [RuCl2(PPh3)(2)(piperidine)] as initiator complex. JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, v. 410, p. 58-65, DEC 15 2015. (10/18743-1)

VICHIETTI, R. M.; HAIDUKE, R. L. A.. Theoretical kinetic study of large species in the isomerization reaction HCnN -> HCn-1NC (n=7, 9 and 11). Monthly Notices of the Royal Astronomical Society, v. 445, n. 4, p. 3610-3619, DEC 21 2014. (10/18743-1)

TEODORO, TIAGO QUEVEDO; FERREIRA DA SILVA, ALBERICO BORGES; ANDRADE HAIDUKE, ROBERTO LUIZ. Relativistic Prolapse-Free Gaussian Basis Set of Quadruple-zeta Quality: (aug-)RPF-4Z. I. The s- and p-Block Elements. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v. 10, n. 9, p. 3800-3806, SEP 2014. (12/22143-5, 10/18743-1)

TERRABUIO, LUIZ ALBERTO; ANDRADE HAIDUKE, ROBERTO LUIZ; MATTA, CHERIF F.. Difluorodiazirine (CF2N2): A comparative quantum mechanical study of the first triplet and first singlet excited states. Chemical Physics Letters, v. 655, p. 96-102, JUL 1 2016. (10/18743-1, 14/23714-1)

DA SILVA, NATIELI ALVES; ANDRADE HAIDUKE, ROBERTO LUIZ. Infrared intensity analysis of hydroxyl stretching modes in carboxylic acid dimers by means of the charge-charge flux-dipole flux model. Journal of Computational Chemistry, v. 40, n. 28, JULY 2019. (14/23714-1, 10/18743-1)

SILVA, ARNALDO F.; RICHTER, WAGNER E.; TERRABUIO, LUIZ A.; HAIDUKE, ROBERTO L. A.; BRUNS, ROY E.. Quantum theory of atoms in molecules/charge-charge flux-dipole flux models for fundamental vibrational intensity changes on H-bond formation of water and hydrogen fluoride. Journal of Chemical Physics, v. 140, n. 8, FEB 28 2014. (11/02807-3, 10/18743-1)

VICHIETTI, RAFAEL MARIO; KEIDEL SPADA, RENE FELIPE; FERREIRA DA SILVA, ALBERICO BORGES; CORRETO MACHADO, FRANCISCO BOLIVAR; ANDRADE HAIDUKE, ROBERTO LUIZ. Accurate Calculations of Rate Constants for the Forward and Reverse H2O + CO <-> HCOOH Reactions. CHEMISTRYSELECT, v. 2, n. 24, p. 7267-7272, AUG 22 2017. (17/07707-3, 10/18743-1, 14/23714-1)

CANELLA, GUILHERME A.; SANTIAGO, REGIS T.; HAIDUKE, ROBERTO L. A.. Accurate determination of the nuclear quadrupole moment of xenon from the molecular method. Chemical Physics Letters, v. 660, p. 228-232, SEP 1 2016. (10/18743-1, 14/23714-1)

VICHIETTI, R. M.; SPADA, R. F. K.; DA SILVA, A. B. F.; MACHADO, F. B. C.; HAIDUKE, R. L. A.. Could HCN Be Responsible for the Formamide Synthesis in Earth?s Primitive Atmosphere?. ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES, v. 245, n. 1, NOV 2019. (19/07671-4, 17/07707-3, 14/23714-1, 18/05691-5, 10/18743-1)

VICHIETTI, RAFAEL M.; MACHADO, FRANCISCO B. C.; HAIDUKE, ROBERTO L. A.. Accurate Rate Constants for the Forward and Reverse H plus CO <-> HCO Reactions at the High-Pressure Limit. ACS OMEGA, v. 5, n. 37, p. 8-pg., 2020-09-22. (10/18743-1, 19/25105-6, 18/05691-5, 14/23714-1)

TERRABUIO, LUIZ ALBERTO; DA SILVA, NATIELI ALVES; ANDRADE HAIDUKE, ROBERTO LUIZ; MATTA, CHERIF F.. Real space atomic decomposition of fundamental properties of carbon monoxide in the ground and the two lowest lying excited electronic states. Molecular Physics, v. 115, n. 15-16, p. 11-pg., 2017-01-01. (14/23714-1, 10/18743-1)

SANTIAGO, REGIS TADEU; ANDRADE HAIDUKE, ROBERTO LUIZ. New Density Functional Parameterizations to Accurate Calculations of Electric Field Gradient Variations among Compounds. Journal of Computational Chemistry, v. 36, n. 28, p. 6-pg., 2015-10-30. (10/18743-1)

MACEDO, GABRIEL K.; HAIDUKE, ROBERTO L. A.. Quantum Theory Atoms in Molecules Study about the Inductive Effect of Substituents in Methane Derivatives. ACS OMEGA, v. 5, n. 15, p. 9041-9045, APR 21 2020. (14/23714-1, 16/14211-1, 10/18743-1)

DA SILVA, NATIELI ALVES; BRUNS, ROY EDWARD; HAIDUKE, ROBERTO LUIZ ANDRADE. Topological electron density properties at critical points along aromatic rings as reactivity and regioselectivity descriptors in electrophilic substitutions. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, v. 34, n. 10, OCT 2021. (10/18743-1, 14/23714-1)