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Weak noncovalent interactions in two positional isomers of acrylonitrile derivatives: inputs from PIXEL energy, Hirshfeld surface and QTAIM analyses.
Front Chem. 2023 Jun 28;11:1209428. doi: 10.3389/fchem.2023.1209428. eCollection 2023.
Front Chem. 2023.
PMID: 37448855
Free PMC article.
Compound 1 crystallized in the monoclinic P2(1)/n space group with two crystallographically independent molecules. ...The Hirshfeld surface analysis revealed that, in both isomers, intermolecular HH/C/N contacts contribute significantly to the crystal packing …
Compound 1 crystallized in the monoclinic P2(1)/n space group with two crystallographically independent molecules. ...The Hirshfeld s …
Hyperdominance in Amazonian forest carbon cycling.
Fauset S, Johnson MO, Gloor M, Baker TR, Monteagudo M A, Brienen RJ, Feldpausch TR, Lopez-Gonzalez G, Malhi Y, ter Steege H, Pitman NC, Baraloto C, Engel J, Pétronelli P, Andrade A, Camargo JL, Laurance SG, Laurance WF, Chave J, Allie E, Vargas PN, Terborgh JW, Ruokolainen K, Silveira M, Aymard C GA, Arroyo L, Bonal D, Ramirez-Angulo H, Araujo-Murakami A, Neill D, Hérault B, Dourdain A, Torres-Lezama A, Marimon BS, Salomão RP, Comiskey JA, Réjou-Méchain M, Toledo M, Licona JC, Alarcón A, Prieto A, Rudas A, van der Meer PJ, Killeen TJ, Marimon Junior BH, Poorter L, Boot RG, Stergios B, Torre EV, Costa FR, Levis C, Schietti J, Souza P, Groot N, Arets E, Moscoso VC, Castro W, Coronado EN, Peña-Claros M, Stahl C, Barroso J, Talbot J, Vieira IC, van der Heijden G, Thomas R, Vos VA, Almeida EC, Davila EÁ, Aragão LE, Erwin TL, Morandi PS, de Oliveira EA, Valadão MB, Zagt RJ, van der Hout P, Loayza PA, Pipoly JJ, Wang O, Alexiades M, Cerón CE, Huamantupa-Chuquimaco I, Di Fiore A, Peacock J, Camacho NC, Umetsu RK, de Camargo PB, Burnham RJ, Herrera R, Quesada CA, Stropp J, Vieira SA, Steininger M, Rodríguez CR, Restrepo Z, Muelbert AE, Lewis SL, Pickavance GC, Phillips OL.
Fauset S, et al.
Nat Commun. 2015 Apr 28;6:6857. doi: 10.1038/ncomms7857.
Nat Commun. 2015.
PMID: 25919449
Free PMC article.
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Solution and Solid-State Photophysical Properties of Positional Isomeric Acrylonitrile Derivatives with Core Pyridine and Phenyl Moieties: Experimental and DFT Studies.
Castillo A, Ceballos P, Santos P, Cerón M, Venkatesan P, Pérez-Gutiérrez E, Sosa-Rivadeneyra M, Thamotharan S, Siegler MA, Percino MJ.
Castillo A, et al.
Molecules. 2021 Mar 10;26(6):1500. doi: 10.3390/molecules26061500.
Molecules. 2021.
PMID: 33801942
Free PMC article.
The compounds I (Z)-2-(phenyl)-3-(2,4,5-trimethoxyphenyl)acrylonitrile with one side (2,4,5-MeO-), one symmetrical (2Z,2'Z)-2,2'-(1,4-phenylene)bis(3-(2,4,5-trimethoxyphenyl)acrylonitrile), II (both sides with (2,4,5-MeO-), and three positional isomers with pyridine (Z)-2-(pyridi …
The compounds I (Z)-2-(phenyl)-3-(2,4,5-trimethoxyphenyl)acrylonitrile with one side (2,4,5-MeO-), one symmetrical (2Z,2'Z)-2,2'-(1,4-phenyl …
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Conformational and Molecular Structures of α,β-Unsaturated Acrylonitrile Derivatives: Photophysical Properties and Their Frontier Orbitals.
Percino MJ, Cerón M, Rodríguez O, Soriano-Moro G, Castro ME, Chapela VM, Siegler MA, Pérez-Gutiérrez E.
Percino MJ, et al.
Molecules. 2016 Mar 28;21(4):389. doi: 10.3390/molecules21040389.
Molecules. 2016.
PMID: 27043499
Free PMC article.
We report single crystal X-ray diffraction (hereafter, SCXRD) analyses of derivatives featuring the electron-donor N-ethylcarbazole or the (4-diphenylamino)phenyl moieties associated with a -CN group attached to a double bond. ...
We report single crystal X-ray diffraction (hereafter, SCXRD) analyses of derivatives featuring the electron-donor N-ethylcarb …
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Experimental and Theoretical Insights into the Optical Properties and Intermolecular Interactions in Push-Pull Bromide Salts.
Venkatesan P, Cerón M, Pérez-Gutiérrez E, Castillo AE, Thamotharan S, Robles F, Siegler MA, Percino MJ.
Venkatesan P, et al.
ChemistryOpen. 2019 Apr 17;8(4):483-496. doi: 10.1002/open.201900061. eCollection 2019 Apr.
ChemistryOpen. 2019.
PMID: 31019874
Free PMC article.
The absorption bands in solid-state at 627 nm for I and at 615 nm for II that are assigned to charge transfer (CT) effect. The optical properties and single crystal structural features of I and II are explored by experimental and computational tools. The calculated lambda( …
The absorption bands in solid-state at 627 nm for I and at 615 nm for II that are assigned to charge transfer (CT) effect. The optical prope …
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