journal article·2020-12

MP2 calculations of the effect of the π-conjugation on the electronic and nonlinear optical properties of para-nitroaniline (pNA) derivatives

Nuha Wazzan

Optical Materials· Volume 110
Publisher page

Abstract

No abstract is available for this record. The assistant can identify its topic from the title, but cannot infer the study’s results.

Source: Not provided · Quality: missing

Research context

OpenAlex topics: Nonlinear Optical Materials Research · Organic and Molecular Conductors Research · Solid-state spectroscopy and crystallography

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

References (35)

Show source-provided references
1. Study of the nonlinear optical properties of 4-nitroaniline type compounds by density functional theory calculations: towards new NLO materials10.1016/j.comptc.2018.04.016 ↗
2. Fundamentals of nonlinear optical materials10.1007/s12043-001-0004-1 ↗
3. Theoretical investigation of the static (dynamic) polarizability and second hyperpolarizability of DAAD quadrupolar push–pull molecules. A comparison among HF (TD-HF), DFT (TD-B3LYP), and MP2 (TD-MP2) methods10.1016/j.comptc.2012.02.001 ↗
4. Can short-and middle-range hybrids describe the hyperpolarizabilities of long-range charge-transfer compounds?10.1021/jp510062b ↗
5. An effective method for accurate prediction of the first hyperpolarizability of alkalides10.1002/jcc.21969 ↗
6. Constructing a mixed π-conjugated bridge to effectively enhance the nonlinear optical response in the Möbius cyclacene-based systems10.1039/C4CP00733F ↗
7. Tuning nonlinear optical and optoelectronic properties of vinyl coupled triazene chromophores: a density functional theory and time-dependent density functional theory investigation10.1021/jp302276w ↗
8. Theoretical study of electronic and nonlinear optical properties of Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane derivative with an extended π conjugation10.1007/s00214-019-2517-z ↗
9. Theoretical Research on Nonlinear Optical Properties of Sandwich Compounds M3-NO3-M'3 (M, M' = Li, Na, K)10.1016/j.comptc.2020.112853 ↗
10. Tuning the push–pull configuration for efficient second-order nonlinear optical properties in some chalcone derivatives10.1016/j.jmgm.2016.06.012 ↗
11. Theoretical study of electronic and nonlinear optical properties of Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane derivative with an extended π conjugation10.1007/s00214-019-2517-z ↗
12. Assessment of long-range corrected functionals for the prediction of non-linear optical properties of organic materials10.1016/j.cplett.2013.04.081 ↗
13. Prediction of the linear and nonlinear optical properties of tetrahydronaphthalone derivatives via long-range corrected hybrid functionals10.1080/00268976.2014.934312 ↗
14. Influence of the delocalization error and applicability of optimal functional tuning in density functional calculations of nonlinear optical properties of organic donor–acceptor chromophores10.1002/cphc.201300256 ↗
15. NLO response of derivatives of benzene, stilbene and diphenylacetylene: MP2 and DFT calculations10.1016/j.cjche.2016.09.001 ↗
16. Nonlinear optical properties of fluorobenzenes: a Time-Dependent Hartree–Fock study10.1016/j.comptc.2013.03.014 ↗
17. Linear and nonlinear optics properties of polyphosphazene/polynitrile alternating copolymers10.1021/ct049884t ↗
18. Density functional approximations for charge transfer excitations with intermediate spatial overlap10.1039/c0cp00549e ↗
19. On the performances of the M06 family of density functionals for electronic excitation energies10.1021/ct100119e ↗
20. A qualitative index of spatial extent in charge-transfer excitations10.1021/ct200308m ↗
21. Frisch · 2016
22. 2009
23. Can short- and middle-range hybrids describe the hyperpolarizabilities of long-range charge-transfer compounds?10.1021/jp510062b ↗
24. DFT calculations of the tautomerization and NLO properties of 5-amino-7-(pyrrolidin-1-yl)-2,4,4-trimethyl-1,4-dihydro-1,6-naphthyridine-8-carbonitrile (APNC)10.1016/j.molstruc.2017.04.101 ↗
25. A comparison of molecular hyperpolarizabilities from gas and liquid phase measurements10.1063/1.475448 ↗
26. Breakdown of the first hyperpolarizability/bond-length alternation parameter relationship10.1073/pnas.1006572107 ↗
27. Bond length Alternation of conjugated oligomers: wave function and DFT benchmarks10.1021/ct1006532 ↗
28. Breakdown of the first hyperpolarizability/bond-length alternation parameter relationship10.1073/pnas.1006572107 ↗
29. Batista · 2011 · 8001 · 80012V1
30. The effect of electron-donating substituents on tuning the nonlinear optical properties of pyrene-core arylamine derivatives: DFT calculations10.1016/j.rinp.2018.10.002 ↗
31. Evaluating push–pull dye efficiency using TD-DFT and charge transfer indices10.1039/c3cp53740d ↗
32. Theoretical study of triphenylamine-based organic dyes with mono-, di-, and tri-anchoring groups for dye-sensitized solar cells10.1016/j.orgel.2018.09.039 ↗
33. Hyperpolarizabilities of the nitroanilines and their relations to the excited state dipole moment10.1063/1.434213 ↗
34. The impact of position and number of methoxy group(s) to tune the nonlinear optical properties of chalcone derivatives: a dual substitution strategy10.1007/s00894-016-2946-8 ↗
35. Theoretical studies on the photoisomerization-switchable second-order nonlinear optical responses of DTE-linked polyoxometalate derivatives10.1016/j.jmgm.2013.01.002 ↗