**Chapter 17 291**

Structure-Property Relationships in Benzofurazan Derivatives: A Combined Experimental and DFT/TD-DFT Investigation *by Hanen Raissi, Imen Chérif, Hajer Ayachi, Ayoub Haj Said, Fredj Hassen, Sahbi Ayachi and Taoufik Boubaker*

Preface

Density Functional Theory (DFT) is a powerful technique for calculating and comprehending the molecular and electrical structure of atoms, molecules, clusters,

and solids. Its use is based not only on the capacity to calculate the molecular characteristics of the species of interest but also on the provision of interesting concepts that aid in a better understanding of the chemical reactivity of the

The popularity of DFT originates from its capacity to forecast physical and chemical properties as well as its ability to handle huge systems accurately and effectively. Researchers have access to many DFT software packages, which aids

This book presents examples of recent advances, new perspectives, and applications of DFT for the understanding of chemical reactivity through descriptors forming the basis of Conceptual DFT as well as the application of the theory and its related computational procedures in the determination of the molecular properties of

I would like to express my sincere gratitude to all authors who contributed to this book: Muhammad Aamir Iqbal, Naila Ashraf, Wajeehah Shahid, Deeba Afzal, Ilya Kaplan, Mohamed Barhoumi, Carlos Emiliano Buelna-García, César Castillo-Quevedo, Edgar Paredes-Sotelo, Gerardo Martínez-Guajardo, José Luis Cabellos, Ramesh Sharma, Jisha Annie Abraham, J. C. Mahato, Sajad Ahmed Dar, Vipul Srivastava, Alexis Antoinett, Ann Delgado, Alan Humason, Elfi Kraka, Iosif I. Grinvald, Ivan Yu. Kalagaev, Rostislav V. Kapustin, Thiti Bovornratanaraks, Prutthipong Tsuppayakorn-aek, Anant D. Kulkarni, Numbury Surendra Babu, Venkatesan Srinivasadesikan, Chitra Varadaraju, Raghunath Putikam, Shyi-Long Lee, Metin Aydin, Thayalaraj Christopher Jeyakumar, Francisxavier Paularokiadoss, Rania Zaier, Sahbi Ayachi, P.C. Sumayya, K.V. Arifa, K. Muraleedharan, H. Raissi, I. Chérif, H. Ayachi, A. Haj Said, F. Hassen, S. Ayachi,

Finally, my warmest thanks to my beloved wife Carmen and to the memories of my late parents, Sofía and Miguel. I am also grateful for the financial support from the Consejo Nacional de Ciencia y Tecnología (CONACYT), Mexico and Centro de

**Daniel Glossman-Mitnik**

Chihuahua, Mexico

Laboratorio Virtual NANOCOSMOS,

Departamento de Medio Ambiente y Energía, Centro de Investigación en Materiales Avanzados,

Investigación en Materiales Avanzados (CIMAV), Chihuahua, Mexico.

systems under study.

and T. Boubaker.

in the widespread adoption of DFT methods.

different systems of academic, social, and industrial interest.
