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The molecular structure of bis(2-isobutyrylamidophenyl)amine (H3LNNN) has been determined from single-crystal X-ray diffraction data. The crystal packing of H3LNNN is governed by the N-H center dot center dot center dot O and C-H center dot center dot center dot O hydrogen-bonding and C-H center dot center dot center dot pi stacking interactions between the vicinal molecules. The intermolecular interactions in the crystal structure of H3L(NNN) have been also examined via Hirshfeld surface analysis and fingerprint plots. The Hirshfeld surface analysis showed that the important role of N-H center dot center dot center dot O and C- H center dot center dot center dot pi interactions in the solid-state structure of H3LNNN. The molecular structure, vibrational frequencies, and infrared intensities of H3LNNN were computed by ab initio HF and DFT (B3LYP, B3PW91, and BLYP) methods using the 6-31G(d,p) basis set. The computed theoretical geometric parameters were compared with the corresponding single crystal structure of H3LNNN. The harmonic vibrations calculated for the title compound by the B3LYP method are in good agreement with the experimental IR spectral data. The theoretical vibrational spectrum of the H3LNNN compound was interpreted through potential energy distributions using the SQM Version 2.0 program. The performance of the used methods and the scaling factor values were calculated with PAVF Version 1.0 program.

Bis(2-izobutirilamidofenil)amin bileşiğinin kristal ve moleküler yapısı X-ışınları tek kristal difraksiyon tekniği ile aydınlatıldı. Kristal triklinik uzay grubuna ait olup, P-1, Z = 2, a = 9.5377(9) Å, b = 10.9710(10) Å, c = 18.6693(15) Å, ? = 76.644(6)°, ß = 80.010(6)°, ? = 81.379(7)°, ve Dcalc = 1.212 mg/m3 hücre parametrelerine sahiptir. Bis(2-izobutirilamidofenil)amin bileşiğinin molekül yapısı, titreşim frekansları ve infrared pik şiddetleri 6-31G(d,p) temel seti kullanılarak ab-initio Hartree-Fock ve yoğunluk fonksiyonel teorik metotları DFT(BLYP, B3PW91 ve B3LYP) ile hesaplandı. Hesaplanan geometrik parametreler molekülün tek kristal yapı parametreleri ile karşılaştırıldı. Bu bileşik için B3LYP/6-31G(d,p) metodu ile hesaplanan harmonik titreşimler ile gözlenen titreşim bandlarının birbirleri ile iyi bir uyum içinde olduğu bulunmuştur. Molekülün teorik titreşim spektrumu SQM 2.0 programı kullanarak hesaplanan PED ile yorumlandı. İncelenen metotların hesaplama performansları PAVF 1.0 programı ile incelendi. The crystal and molecular structure of bis(2-isobutyrylamidophenyl)amine has been determined from single crystal X-ray diffraction data. It crystallizes in the triclinic space group P-1, Z = 2 with a = 9.5377(9) Å, b = 10.9710(10) Å, c = 18.6693(15) Å, ? = 76.644(6)°, ß = 80.010(6)°, ? = 81.379(7)°, and Dcalc = 1.212 mg/m3. The molecular structure, vibrational frequencies and infrared intensities of bis(2-isobutyrylamidophenyl)amine were calculated by ab-initio Hartree-Fock and Density Functional Theory methods DFT(BLYP, B3PW91 and B3LYP) using the 6-31G(d,p) basis set. The calculated geometric parameters were compared to the corresponding X-ray structure of the title compound. The harmonic vibrations computed for this compound by the B3LYP/6-31G(d,p) method are in good agreement with the observed IR spectral data. Theoretical vibrational spectra of the title compound were interpreted by means of PEDs using the SQM 2.0 program. A general better performance of the investigated methods was calculated by PAVF 1.0 program. 99