Organic compound-based nonlinear optical (NLO) materials have sparked a lot of attention due to their multitude of applications and shorter optical response times than those of inorganic NLO materials. In the present investigation, we designed exo-exo-tetracyclo[6.2.1.13,6.02,7]dodecane (TCD) derivatives, which were obtained by replacing H atoms of methylene bridge carbon with alkali metals (Li, Na, and K). It was observed that upon the substitution of alkali metals at bridging CH2 carbon, absorption within the visible region occurred. Moving from 1 to 7 derivatives, the maximum absorption wavelength of the complexes exhibited a red shift. The designed molecules showed a high degree of intramolecular charge transfer (ICT) and excess electrons in nature, which were responsible for rapid optical response time and significant large molecular (hyper)polarizability. Calculated trends also inferred that the crucial transition energy decreased in order that also played a key role in the higher nonlinear optical response. Furthermore, to examine the effect of the structure/property relationship on the nonlinear optical properties of these investigated compounds (1–7), we calculated the density of state (DOS), transition density matrix (TDM), and frontier molecular orbitals (FMOs). The largest first static hyperpolarizability (βtot) of TCD derivative 7 was 72059 au, which was 43 times greater than that of the prototype p-nitroaniline (βtot = 1675 au).

Designing Excess Electron Compounds by Substituting Alkali Metals to a Small and Versatile Tetracyclic Framework: A Theoretical Perspective

Electronically Tunable Cyanoethynylethenes and Tetracyanobuta-1, 3-dienes Based Push–pull Organic Chromophores for Enhanced Nonlinear Optical Activity: A DFT Perspective

The present study accounts for the quantum chemical and nonlinear optical properties of the combination of para-aminobenzoic acid and 7-diethylamino 4-methyl coumarin. Three different complexes were designed, surface interaction (adsorption) and two by connecting both molecules with π-bridge benzene and biphenyl. The amino and carboxyl groups were observed to behave as strong donor and acceptor sites in all the complexes. The band gap of the adsorbed complex was found more suitable. The absorption wavelength and intensity both were seen to increase with the increase in the number of benzene rings in the π-bridge. The values of first- and second-order hyperpolarizability suggest the improved nonlinear optical responses of the introduced complexes. Additionally, the negative value of second-order hyperpolarizability suggests the possibility of the occurrence of reverse saturable absorption in these combinations. The reported work gives theoretical insights into the nonlinear optical properties of the combination of para-aminobenzoic acid and 7-diethylamino 4-methyl coumarin. The molecular modeling and the quantum chemical studies were performed with Gaussian software packages. The standard B3LYP-6-311++G(d,p) basis functionals were used for energy minimization and other spectral calculations. All the surface analyses reported here are obtained by employing Multiwfn software. The chemical reactivity was established by the global reactivity descriptors. The intramolecular interactions and charge localization were stated using inter-fragment charge transfer analysis.

Comprehensive quantum chemical study of the associative complex of para-aminobenzoic acid and 7-diethylamino 4-methyl coumarin by adsorption and aromatic bridges.

Scientists are continuously trying to discover new approaches to develop materials with exceptional nonlinear optical responses. Compared with the single-ring Janus face compound (F6C6H6), the three-ring Janus face compound (C13H10F12) has a larger surface, where superalkali metals can be doped quite easily. Herein, the nonlinear optical response of Janus molecule dodecafluorophenylene (DDFP)-based superalkalides has been explored. The stability of the newly designed complexes is evident in the negative interaction energy values (ranging from −42.17 to −60.91 kcal/mol). The superalkalide nature of the complexes is corroborated through natural bond orbital (NBO) analysis, which shows negative charges on M3. This feature is further confirmed through frontier molecular orbital (FMO) analyses showing the highest occupied molecular orbital (HOMO) density over superalkalis (M3). The analysis also reveals that the H–L gap is reduced from 9.57 eV (for bare DDFP) to 2.11 eV for doped systems by adsorption of dopants on the DDFP surface. Moreover, the NLO response of the studied complexes is evaluated via static hyperpolarizabilities. The maximum value of first hyperpolarizability (βo) among all of the designed compounds is for K3-DDFP-K3 (7.80 × 104 au) at M06-2X/6-31+G(d,p) level of theory. The βo is also rationalized through a two-level model. Furthermore, for βvec, the projection of hyperpolarizability on the dipole moment is calculated. The comparable results of βvec and βo indicate that the charge transfer in the complexes is parallel to the molecular dipole moments. These compounds, besides providing a new entry into excess-electron compounds, will also pave the way for the design and synthesis of further novel NLO materials.

Theoretical Study of Dodecafluorophenylene-Based Superalkalides with Significantly High NLO Response

The design and synthesis of molecular nanoswitches using organic molecules represent a crucial research field within molecular electronics. To understand the switching mechanisms, it is essential to investigate various factors, such as charge/energy transfer, electron transfer, nonlinear optical properties (NLO), current-voltage (I-V) curves, Joule-like (LJL) and Peltier-like (LPL) intramolecular phenomenological coefficients, as well as the energy levels of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) boundary orbitals. In this Article, a novel approach to designing a molecular nanoswitch and understanding its ON/OFF mechanism is presented, utilizing the quantum theory of atoms in molecules (QTAIM), density functional theory (DFT), and Landauer theory (LT). These analyses contribute significantly to a deep understanding of switching effects within molecular electronic systems. 

Exploring Nano-optical Molecular Switch Systems for Potential Electronic Devices: Understanding Electric and Electronic Properties through DFT-QTAIM Assembly

Designing of gigantic first-order hyperpolarizability molecules via joining the promising organic fragments: a DFT study

Quest of new molecular frameworks for photoinduced carbon monoxide-releasing molecules: a computational prospective

Handle everyday research tasks with reliable, citation-backed results

Your personal Research Agent to handle research tasks with citation-backed results

Popular Tasks used by Researchers

How can I help with your research?

Meet SciSpace

Get more enhanced response by uploading the PDFs you want me to reference.

No relevant PDFs in your library

SciSpace is the AI research assistant for academics. Run systematic literature reviews on 280M+ papers, and write papers with cited sources. Trusted by 1M+ students, PhDs & researchers.

SciSpace | AI for Research

Analyze PDFs

Code & Manuscripts

Funding & Grants

Literature & Patents

Medical & Clinical Data

Systematic Review

Visualize & Present

Web & Data

Build a Google Scholar-like website for your research.

Build a website

Create charts and images for your research

Create a Chart

Write a paper for submission to a journal

Draft a manuscript

Patent Search

Design eye-catching scientific posters in minutes.

Scientific Poster Generation

Systematic Literature Review

One task is running at the moment. Your messages will be shown right after.

Drag and drop or click here to browse

Loved by <highlight>1 million+</highlight> researchers

Extract a list of specific topics and their sources from unstructured text

Topics

Compare and analyze relevant papers that matches with your search

Papers

Get insights from PDFs and bookmarked papers from your library

My library

Recent searches

Try searching for:

Catch AI-generated content in scholarly and non-scholarly content

{ai} Detector

Ai Writer

Get PDF Summaries, highlighted text explanations 

Chat with PDF

Effortlessly create in-text citations and bibliographies in APA and 2,500 other formats

Citation generator

Get explanations, summaries, and answers on academic papers

Ease up your research workflow with {scispace}'s cohort of exciting AI tools

Elevate your academic writing skills and convey your ideas the way you want

Paraphraser

Explore our range of reading and writing tools

Your file is being prepared and should be ready in a few minutes. If it's a large file, it might take a bit longer. You can close this window, and we'll email you the file when it's done.

You have reached a maximum limit of <strong>{limit}</strong> columns in the table. Remove at least <strong>1</strong> column to add or create another one.

Ritu Seth

Author Tools

Chat about Author

Papers

Designing of gigantic first-order hyperpolarizability molecules via joining the promising organic fragments: a DFT study

Designing Excess Electron Compounds by Substituting Alkali Metals to a Small and Versatile Tetracyclic Framework: A Theoretical Perspective

Quest of new molecular frameworks for photoinduced carbon monoxide-releasing molecules: a computational prospective