Understanding the structural, electronic, and physicochemical properties of molecular systems is essential for the development of novel drug candidates, functional materials, and advanced technological products.

The Computational Chemistry and Hirshfeld Surface Analysis Services offered by SYNPHARM provide detailed investigations of molecular electronic structures, spectral properties, optoelectronic behavior, and intermolecular interactions within crystal structures.

These analyses enable researchers to predict molecular behavior prior to experimental studies, establish structure-property relationships, and optimize research and development processes more efficiently.

Computational Chemistry Analyses

Molecular Optimization and Electronic Property Analyses

These analyses are performed to determine molecular reactivity, stability, and electronic distributions.

Available Analyses

• Geometry optimization
• HOMO-LUMO analyses
• Molecular orbital contour diagrams
• Molecular electrostatic potential (MEP) maps

💶 Fee: 3.00 Euro / Molecule / Per Analysis

Spectral Property Analyses

Theoretical spectral analyses performed to support experimental data and facilitate structural verification.

Available Analyses

• IR spectrum calculations
• NMR spectrum calculations

💶 Fee: 3.00 Euro / Molecule / Per Analysis

UV-Vis Spectral Property Analysis

Determination of electronic transitions and light absorption characteristics of molecules.

💶 Fee: 3.00 Euro / Molecule / Per Analysis

Quantum Chemical Descriptors and NLO Analyses

These studies focus on the investigation of molecular electronic behavior and nonlinear optical (NLO) properties.

Available Parameters

• HOMO-LUMO energy gap
• Ionization potential
• Electron affinity
• Chemical hardness
• Chemical softness
• Electronegativity
• Electrophilicity index
• NLO properties

💶 Fee: 4.00 Euro / Molecule

Optoelectronic Property Analyses

Optoelectronic properties are critical for evaluating the performance of materials used in OLEDs, solar cells, semiconductors, and photonic applications.

Available Analyses

• Oxidation potential
• Reduction potential
• Hole reorganization energy
• Electron reorganization energy
• Triplet energy
• Triplet reorganization energy
• Absorption spectrum
• S1-Tx energy splitting analysis
• Fluorescence analysis

💶 Fee: 5.00 Euro / Molecule

Hirshfeld Surface Analyses

Hirshfeld surface analysis is a powerful crystallographic technique used to investigate intermolecular interactions within crystal structures.

These analyses provide detailed information regarding:

• Hydrogen bonding interactions
• π-π stacking interactions
• van der Waals interactions
• Halogen bonding interactions
• Molecular packing behavior

Hirshfeld Surface Maps

Provides three-dimensional visualization of intermolecular interactions within crystal structures.

💶 Fee: 10.00 Euro / Molecule

Fingerprint Plot Analysis

Allows quantitative determination of interaction types and their relative contributions within the crystal structure.

💶 Fee: 5.00 Euro / Molecule

Contact

For service requests, bulk analysis pricing, and detailed information:

📧 info@synphrm.com