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Items: 1 to 20 of 65

1.

Disentanglement of orthogonal hydrogen and halogen bonds via natural orbital for chemical valence: A charge displacement analysis.

Ciancaleoni G, Belpassi L.

J Comput Chem. 2020 Feb 3. doi: 10.1002/jcc.26165. [Epub ahead of print]

PMID:
32011001
2.

Charge Displacement Analysis-A Tool to Theoretically Characterize the Charge Transfer Contribution of Halogen Bonds.

Ciancaleoni G, Nunzi F, Belpassi L.

Molecules. 2020 Jan 11;25(2). pii: E300. doi: 10.3390/molecules25020300. Review.

3.

Spin-orbit coupling is the key to unraveling intriguing features of the halogen bond involving astatine.

Rossi E, De Santis M, Sorbelli D, Storchi L, Belpassi L, Belanzoni P.

Phys Chem Chem Phys. 2020 Jan 28;22(4):1897-1910. doi: 10.1039/c9cp06293a. Epub 2020 Jan 8.

PMID:
31912075
4.

Spin-Forbidden Reactivity of Transition Metal Oxo Species: Exploring the Potential Energy Surfaces.

Ricciarelli D, Belpassi L, Harvey JN, Belanzoni P.

Chemistry. 2019 Dec 17. doi: 10.1002/chem.201904314. [Epub ahead of print]

PMID:
31846105
5.

The Chemical Bond and s-d Hybridization in Coinage Metal(I) Cyanides.

De Santis M, Rampino S, Storchi L, Belpassi L, Tarantelli F.

Inorg Chem. 2019 Sep 3;58(17):11716-11729. doi: 10.1021/acs.inorgchem.9b01694. Epub 2019 Aug 9.

PMID:
31398012
6.

Chemical Bond Mechanism for Helium Revealed by Electronic Excitation.

Cesario D, Nunzi F, Belpassi L, Pirani F, Ronca E, Tarantelli F.

J Phys Chem A. 2019 Aug 1;123(30):6572-6577. doi: 10.1021/acs.jpca.9b05351. Epub 2019 Jul 18.

PMID:
31274318
7.

Understanding the Reactivity of Mn-Oxo Porphyrins for Substrate Hydroxylation: Theoretical Predictions and Experimental Evidence Reconciled.

Ricciarelli D, Phung QM, Belpassi L, Harvey JN, Belanzoni P.

Inorg Chem. 2019 Jun 3;58(11):7345-7356. doi: 10.1021/acs.inorgchem.9b00476. Epub 2019 May 22.

PMID:
31117625
8.

Cationic Gold(I) Diarylallenylidene Complexes: Bonding Features and Ligand Effects.

Sorbelli D, Nunes Dos Santos Comprido L, Knizia G, Hashmi ASK, Belpassi L, Belanzoni P, Klein JEMN.

Chemphyschem. 2019 Jul 2;20(13):1671-1679. doi: 10.1002/cphc.201900411. Epub 2019 Jun 13.

9.

Insight into the halogen-bond nature of noble gas-chlorine systems by molecular beam scattering experiments, ab initio calculations and charge displacement analysis.

Nunzi F, Cesario D, Belpassi L, Tarantelli F, Roncaratti LF, Falcinelli S, Cappelletti D, Pirani F.

Phys Chem Chem Phys. 2019 Apr 3;21(14):7330-7340. doi: 10.1039/c9cp00300b.

PMID:
30896694
10.

Alkyne Activation with Gold(III) Complexes: A Quantitative Assessment of the Ligand Effect by Charge-Displacement Analysis.

Gregori L, Sorbelli D, Belpassi L, Tarantelli F, Belanzoni P.

Inorg Chem. 2019 Mar 4;58(5):3115-3129. doi: 10.1021/acs.inorgchem.8b03172. Epub 2019 Feb 18.

PMID:
30775914
11.

Selective Emergence of the Halogen Bond in Ground and Excited States of Noble-Gas-Chlorine Systems.

Pirani F, Cappelletti D, Falcinelli S, Cesario D, Nunzi F, Belpassi L, Tarantelli F.

Angew Chem Int Ed Engl. 2019 Mar 22;58(13):4195-4199. doi: 10.1002/anie.201812889. Epub 2019 Feb 20.

PMID:
30701641
12.

Ubiquity of cis-Halide → Isocyanide Direct Interligand Interaction in Organometallic Complexes.

Bartalucci N, Belpassi L, Marchetti F, Pampaloni G, Zacchini S, Ciancaleoni G.

Inorg Chem. 2018 Dec 3;57(23):14554-14563. doi: 10.1021/acs.inorgchem.8b02088. Epub 2018 Nov 15.

PMID:
30430836
13.

Ligand Effect on Bonding in Gold(III) Carbonyl Complexes.

Sorbelli D, Belpassi L, Tarantelli F, Belanzoni P.

Inorg Chem. 2018 May 21;57(10):6161-6175. doi: 10.1021/acs.inorgchem.8b00765. Epub 2018 May 9.

PMID:
29741374
14.

Modelling Charge Transfer in Weak Chemical Bonds: Insights from the Chemistry of Helium.

Nunzi F, Cesario D, Pirani F, Belpassi L, Tarantelli F.

Chemphyschem. 2018 Jun 19;19(12):1476-1485. doi: 10.1002/cphc.201800051. Epub 2018 Apr 19.

PMID:
29537704
15.

Charge-Displacement Analysis via Natural Orbitals for Chemical Valence in the Four-Component Relativistic Framework.

De Santis M, Rampino S, Quiney HM, Belpassi L, Storchi L.

J Chem Theory Comput. 2018 Mar 13;14(3):1286-1296. doi: 10.1021/acs.jctc.7b01077. Epub 2018 Feb 14.

PMID:
29384673
16.

Spin-Forbidden Reactions: Adiabatic Transition States Using Spin-Orbit Coupled Density Functional Theory.

Gaggioli CA, Belpassi L, Tarantelli F, Harvey JN, Belanzoni P.

Chemistry. 2018 Apr 6;24(20):5006-5015. doi: 10.1002/chem.201704608. Epub 2017 Dec 18.

PMID:
29088506
17.

Back-Donation in High-Valent d0 Metal Complexes: Does It Exist? The Case of NbV.

Ciancaleoni G, Belpassi L, Marchetti F.

Inorg Chem. 2017 Sep 18;56(18):11266-11274. doi: 10.1021/acs.inorgchem.7b01635. Epub 2017 Aug 31.

PMID:
28858489
18.

The ligand effect on the oxidative addition of dioxygen to gold(i)-hydride complexes.

Gaggioli CA, Belpassi L, Tarantelli F, Harvey JN, Belanzoni P.

Dalton Trans. 2017 Sep 12;46(35):11679-11690. doi: 10.1039/c7dt02170d.

PMID:
28820534
19.

Helium Accepts Back-Donation In Highly Polar Complexes: New Insights into the Weak Chemical Bond.

Nunzi F, Cesario D, Pirani F, Belpassi L, Frenking G, Grandinetti F, Tarantelli F.

J Phys Chem Lett. 2017 Jul 20;8(14):3334-3340. doi: 10.1021/acs.jpclett.7b01320. Epub 2017 Jul 10.

PMID:
28636399
20.

Modulating the Bonding Properties of N-Heterocyclic Carbenes (NHCs): A Systematic Charge-Displacement Analysis.

Gaggioli CA, Bistoni G, Ciancaleoni G, Tarantelli F, Belpassi L, Belanzoni P.

Chemistry. 2017 Jun 1;23(31):7558-7569. doi: 10.1002/chem.201700638. Epub 2017 May 15.

PMID:
28370714

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